N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide

C51H56F4N14O6S — CID 157099853

IUPACN-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c3cc(F)cnc32)cc1.O=C(N[C@@H]1CCCC(Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C29H31F2N7O4S.C22H25F2N7O2/c1-18-5-7-22(8-6-18)43(40,41)38-17-24(23-13-19(30)15-33-28(23)38)26-32-16-25(31)27(36-26)34-20-3-2-4-21(14-20)35-29(39)37-9-11-42-12-10-37;23-13-8-16-17(11-26-19(16)25-10-13)20-27-12-18(24)21(30-20)28-14-2-1-3-15(9-14)29-22(32)31-4-6-33-7-5-31/h5-8,13,15-17,20-21H,2-4,9-12,14H2,1H3,(H,35,39)(H,32,34,36);8,10-12,14-15H,1-7,9H2,(H,25,26)(H,29,32)(H,27,28,30)/t20?,21-;14?,15-/m11/s1
InChIKeyAFQGBCODJFFTQN-AXEXTSFRSA-N
MW1069.16 g/mol
LogP7.14
Rot. Bonds10

About N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide

N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (PubChem CID 157099853) has the molecular formula C51H56F4N14O6S and a molecular weight of 1069.16 g/mol. Its IUPAC name is N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
PubChem CID157099853
Molecular FormulaC51H56F4N14O6S
Molecular Weight1069.16 g/mol
Exact Mass1068.42
IUPAC NameN-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c3cc(F)cnc32)cc1.O=C(N[C@@H]1CCCC(Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C29H31F2N7O4S.C22H25F2N7O2/c1-18-5-7-22(8-6-18)43(40,41)38-17-24(23-13-19(30)15-33-28(23)38)26-32-16-25(31)27(36-26)34-20-3-2-4-21(14-20)35-29(39)37-9-11-42-12-10-37;23-13-8-16-17(11-26-19(16)25-10-13)20-27-12-18(24)21(30-20)28-14-2-1-3-15(9-14)29-22(32)31-4-6-33-7-5-31/h5-8,13,15-17,20-21H,2-4,9-12,14H2,1H3,(H,35,39)(H,32,34,36);8,10-12,14-15H,1-7,9H2,(H,25,26)(H,29,32)(H,27,28,30)/t20?,21-;14?,15-/m11/s1
InChIKeyAFQGBCODJFFTQN-AXEXTSFRSA-N
XLogP7.14
TPSA239.40 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.16
LogP ≤ 57.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide with MolForge

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Related Compounds

7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 89495755
7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 71544315
N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
CID 57388990
(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 57389075
Racemic N-(3-((3-fluoro-6-(5-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl)amino)cyclohexyl)morpholine-4-carboxamide
CID 67976406
(3S)-N-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 67988233
tert-butyl N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 68007251
N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
CID 68007840
(3S)-3-fluoro-N-(3-((5-fluoro-2-(5-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)-5-methylcyclohexyl)pyrrolidine-1-carboxamide
CID 68008307
N-((1R,3S)-3-(5-fluoro-2-(5-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-ylamino)cyclohexyl)pyrrolidine-1-carboxamide
CID 68008350
tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 68101612
N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
CID 68101613

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (CID 157099853) is N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c3cc(F)cnc32)cc1.O=C(N[C@@H]1CCCC(Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1)N1CCOCC1.
What is the InChIKey of N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is AFQGBCODJFFTQN-AXEXTSFRSA-N. The full InChI is InChI=1S/C29H31F2N7O4S.C22H25F2N7O2/c1-18-5-7-22(8-6-18)43(40,41)38-17-24(23-13-19(30)15-33-28(23)38)26-32-16-25(31)27(36-26)34-20-3-2-4-21(14-20)35-29(39)37-9-11-42-12-10-37;23-13-8-16-17(11-26-19(16)25-10-13)20-27-12-18(24)21(30-20)28-14-2-1-3-15(9-14)29-22(32)31-4-6-33-7-5-31/h5-8,13,15-17,20-21H,2-4,9-12,14H2,1H3,(H,35,39)(H,32,34,36);8,10-12,14-15H,1-7,9H2,(H,25,26)(H,29,32)(H,27,28,30)/t20?,21-;14?,15-/m11/s1.
What are the key properties of N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 1069.16 g/mol, XLogP of 7.14, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide;N-[(1R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 157099853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).