(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate

C85H87Cl4F4N21O9S — CID 159380517

IUPAC(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.COC(=O)[C@]1(C)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.C[C@@]1(C(=O)O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.C[C@@]1(C(N)=O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C27H27ClFN5O4S.C20H21ClFN5O2.C19H20ClFN6O.C19H19ClFN5O2/c1-16-6-8-19(9-7-16)39(36,37)34-15-21(20-11-17(28)13-31-25(20)34)23-30-14-22(29)24(33-23)32-18-5-4-10-27(2,12-18)26(35)38-3;1-20(19(28)29-2)5-3-4-12(7-20)26-18-15(22)10-25-17(27-18)14-9-24-16-13(14)6-11(21)8-23-16;1-19(18(22)28)4-2-3-11(6-19)26-17-14(21)9-25-16(27-17)13-8-24-15-12(13)5-10(20)7-23-15;1-19(18(27)28)4-2-3-11(6-19)25-17-14(21)9-24-16(26-17)13-8-23-15-12(13)5-10(20)7-22-15/h6-9,11,13-15,18H,4-5,10,12H2,1-3H3,(H,30,32,33);6,8-10,12H,3-5,7H2,1-2H3,(H,23,24)(H,25,26,27);5,7-9,11H,2-4,6H2,1H3,(H2,22,28)(H,23,24)(H,25,26,27);5,7-9,11H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t18?,27-;12?,20-;2*11?,19-/m1111/s1
InChIKeyLKVPCHKFBWJGHS-LIRQIUNJSA-N
MW1796.64 g/mol
LogP17.63
Rot. Bonds18

About (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate

(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate (PubChem CID 159380517) has the molecular formula C85H87Cl4F4N21O9S and a molecular weight of 1796.64 g/mol. Its IUPAC name is (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
PubChem CID159380517
Molecular FormulaC85H87Cl4F4N21O9S
Molecular Weight1796.64 g/mol
Exact Mass1793.54
IUPAC Name(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.COC(=O)[C@]1(C)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.C[C@@]1(C(=O)O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.C[C@@]1(C(N)=O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C27H27ClFN5O4S.C20H21ClFN5O2.C19H20ClFN6O.C19H19ClFN5O2/c1-16-6-8-19(9-7-16)39(36,37)34-15-21(20-11-17(28)13-31-25(20)34)23-30-14-22(29)24(33-23)32-18-5-4-10-27(2,12-18)26(35)38-3;1-20(19(28)29-2)5-3-4-12(7-20)26-18-15(22)10-25-17(27-18)14-9-24-16-13(14)6-11(21)8-23-16;1-19(18(22)28)4-2-3-11(6-19)26-17-14(21)9-25-16(27-17)13-8-24-15-12(13)5-10(20)7-23-15;1-19(18(27)28)4-2-3-11(6-19)25-17-14(21)9-24-16(26-17)13-8-23-15-12(13)5-10(20)7-22-15/h6-9,11,13-15,18H,4-5,10,12H2,1-3H3,(H,30,32,33);6,8-10,12H,3-5,7H2,1-2H3,(H,23,24)(H,25,26,27);5,7-9,11H,2-4,6H2,1H3,(H2,22,28)(H,23,24)(H,25,26,27);5,7-9,11H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t18?,27-;12?,20-;2*11?,19-/m1111/s1
InChIKeyLKVPCHKFBWJGHS-LIRQIUNJSA-N
XLogP17.63
TPSA422.23 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001796.64
LogP ≤ 517.63
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S)-methyl 3-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanecarboxylate
CID 68008233
Methyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
CID 68008236
methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
CID 68101631
carbon dioxide;2,6-dichloro-4-(trifluoromethyl)pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-methylbicyclo[2.2.2]octan-2-amine;methyl (2S,3S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-methyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 159593297
trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 174980777
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane
CID 157149653
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one
CID 157255893
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid;1-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one
CID 157255895
tert-butyl 4-iodo-1-methyl-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate;tert-butyl 1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate;cyclohex-3-ene-1-carboxylic acid;4-iodo-1-methyl-6-azabicyclo[3.2.1]octan-7-one;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;1-methylcyclohex-3-ene-1-carboxamide;1-methylcyclohex-3-ene-1-carboxylic acid;methyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate;trans-methyl (1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate
CID 157589710
tert-butyl 4-iodo-1-methyl-7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate;tert-butyl 1-methyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate;cyclohex-3-ene-1-carboxylic acid;4-iodo-1-methyl-6-azabicyclo[3.2.1]octan-7-one;methyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;1-methylcyclohex-3-ene-1-carboxamide;1-methylcyclohex-3-ene-1-carboxylic acid;methyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate;methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 157589711
1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one
CID 157694422
(3R)-3-amino-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;[(3R)-1-methoxy-4,4-dimethyl-1-oxopentan-3-yl]azanium;methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate;methyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate;methyl (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate;chloride
CID 157779280

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate (CID 159380517) is (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate is COC(=O)[C@]1(C)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.COC(=O)[C@]1(C)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.C[C@@]1(C(=O)O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.C[C@@]1(C(N)=O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate?
The InChIKey is LKVPCHKFBWJGHS-LIRQIUNJSA-N. The full InChI is InChI=1S/C27H27ClFN5O4S.C20H21ClFN5O2.C19H20ClFN6O.C19H19ClFN5O2/c1-16-6-8-19(9-7-16)39(36,37)34-15-21(20-11-17(28)13-31-25(20)34)23-30-14-22(29)24(33-23)32-18-5-4-10-27(2,12-18)26(35)38-3;1-20(19(28)29-2)5-3-4-12(7-20)26-18-15(22)10-25-17(27-18)14-9-24-16-13(14)6-11(21)8-23-16;1-19(18(22)28)4-2-3-11(6-19)26-17-14(21)9-25-16(27-17)13-8-24-15-12(13)5-10(20)7-23-15;1-19(18(27)28)4-2-3-11(6-19)25-17-14(21)9-24-16(26-17)13-8-23-15-12(13)5-10(20)7-22-15/h6-9,11,13-15,18H,4-5,10,12H2,1-3H3,(H,30,32,33);6,8-10,12H,3-5,7H2,1-2H3,(H,23,24)(H,25,26,27);5,7-9,11H,2-4,6H2,1H3,(H2,22,28)(H,23,24)(H,25,26,27);5,7-9,11H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t18?,27-;12?,20-;2*11?,19-/m1111/s1.
What are the key properties of (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate?
(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate has a molecular weight of 1796.64 g/mol, XLogP of 17.63, 18 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxamide;(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid;methyl (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate;methyl (1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 159380517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).