[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate

C33H41ClF2N4O4 — CID 171524282

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cnc(NC2CN(C(=O)OC(C)(C)C)C2)c(F)c1[C@](C)(C#N)c1cccc(Cl)c1F
InChIInChI=1S/C33H41ClF2N4O4/c1-18(2)21-12-11-19(3)13-25(21)43-30(41)22-14-38-29(39-20-15-40(16-20)31(42)44-32(4,5)6)28(36)26(22)33(7,17-37)23-9-8-10-24(34)27(23)35/h8-10,14,18-21,25H,11-13,15-16H2,1-7H3,(H,38,39)/t19-,21+,25-,33+/m0/s1
InChIKeyKAFFYRXXEWRKLH-ULLLXAIZSA-N
MW631.16 g/mol
LogP7.49
Rot. Bonds7

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 171524282) has the molecular formula C33H41ClF2N4O4 and a molecular weight of 631.16 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate
PubChem CID171524282
Molecular FormulaC33H41ClF2N4O4
Molecular Weight631.16 g/mol
Exact Mass630.28
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cnc(NC2CN(C(=O)OC(C)(C)C)C2)c(F)c1[C@](C)(C#N)c1cccc(Cl)c1F
InChIInChI=1S/C33H41ClF2N4O4/c1-18(2)21-12-11-19(3)13-25(21)43-30(41)22-14-38-29(39-20-15-40(16-20)31(42)44-32(4,5)6)28(36)26(22)33(7,17-37)23-9-8-10-24(34)27(23)35/h8-10,14,18-21,25H,11-13,15-16H2,1-7H3,(H,38,39)/t19-,21+,25-,33+/m0/s1
InChIKeyKAFFYRXXEWRKLH-ULLLXAIZSA-N
XLogP7.49
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.16
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate
CID 171524554
1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 59811677
tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane
CID 171524310
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
tert-butyl (3aS,6aR)-5-[[5-chloro-4-(4-cyanophenyl)pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175812910
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) N-(3,4-dichlorophenyl)carbamate
CID 43835253
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate (CID 171524282) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cnc(NC2CN(C(=O)OC(C)(C)C)C2)c(F)c1[C@](C)(C#N)c1cccc(Cl)c1F.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is KAFFYRXXEWRKLH-ULLLXAIZSA-N. The full InChI is InChI=1S/C33H41ClF2N4O4/c1-18(2)21-12-11-19(3)13-25(21)43-30(41)22-14-38-29(39-20-15-40(16-20)31(42)44-32(4,5)6)28(36)26(22)33(7,17-37)23-9-8-10-24(34)27(23)35/h8-10,14,18-21,25H,11-13,15-16H2,1-7H3,(H,38,39)/t19-,21+,25-,33+/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 631.16 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 171524282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).