[(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid

C31H33F3N4O6 — CID 70655646

IUPAC[(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC[C@@H]4COC(C)(C)O4)cc3F)n2)C1
InChIInChI=1S/C31H33F3N4O6/c1-16-8-17(10-18(9-16)36-30(40)41)21-6-7-35-13-26(21)38-29(39)25-5-4-22(32)28(37-25)27-23(33)11-19(12-24(27)34)42-14-20-15-43-31(2,3)44-20/h4-7,11-13,16-18,20,36H,8-10,14-15H2,1-3H3,(H,38,39)(H,40,41)/t16-,17+,18-,20+/m0/s1
InChIKeyCIXGTBYKALERDH-HLNWXESRSA-N
MW614.62 g/mol
LogP5.88
Rot. Bonds8

About [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid

[(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (PubChem CID 70655646) has the molecular formula C31H33F3N4O6 and a molecular weight of 614.62 g/mol. Its IUPAC name is [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
PubChem CID70655646
Molecular FormulaC31H33F3N4O6
Molecular Weight614.62 g/mol
Exact Mass614.24
IUPAC Name[(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC[C@@H]4COC(C)(C)O4)cc3F)n2)C1
InChIInChI=1S/C31H33F3N4O6/c1-16-8-17(10-18(9-16)36-30(40)41)21-6-7-35-13-26(21)38-29(39)25-5-4-22(32)28(37-25)27-23(33)11-19(12-24(27)34)42-14-20-15-43-31(2,3)44-20/h4-7,11-13,16-18,20,36H,8-10,14-15H2,1-3H3,(H,38,39)(H,40,41)/t16-,17+,18-,20+/m0/s1
InChIKeyCIXGTBYKALERDH-HLNWXESRSA-N
XLogP5.88
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid 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

[(3R,5S)-3-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid
CID 70654995
N-[4-(3,5-dimethylcyclohexyl)-3-pyridinyl]-6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 123759602
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655474
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655503
4-[6-[[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoic acid
CID 70655223
N-[4-[(1S,3S,5R)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68556022
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 70655059
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;hydrochloride
CID 126970584
methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate
CID 70654877
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(S)-methylsulfinyl]phenyl]-5-fluoropyridine-2-carboxamide
CID 70654950
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655127
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654631

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The IUPAC name of [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid (CID 70655646) is [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The canonical SMILES for [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid is C[C@@H]1C[C@H](NC(=O)O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC[C@@H]4COC(C)(C)O4)cc3F)n2)C1.
What is the InChIKey of [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
The InChIKey is CIXGTBYKALERDH-HLNWXESRSA-N. The full InChI is InChI=1S/C31H33F3N4O6/c1-16-8-17(10-18(9-16)36-30(40)41)21-6-7-35-13-26(21)38-29(39)25-5-4-22(32)28(37-25)27-23(33)11-19(12-24(27)34)42-14-20-15-43-31(2,3)44-20/h4-7,11-13,16-18,20,36H,8-10,14-15H2,1-3H3,(H,38,39)(H,40,41)/t16-,17+,18-,20+/m0/s1.
What are the key properties of [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid?
[(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid has a molecular weight of 614.62 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S)-3-[3-[[6-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 70655646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).