N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

C29H31F3N4O4S — CID 70654532

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCS(=O)(=O)CC4)cc3F)n2)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H31F3N4O4S/c1-15-10-18(13-23(33)28(15)37)19-4-7-34-14-25(19)36-29(38)24-3-2-20(30)27(35-24)26-21(31)11-17(12-22(26)32)16-5-8-41(39,40)9-6-16/h2-4,7,11-12,14-16,18,23,28,37H,5-6,8-10,13,33H2,1H3,(H,36,38)/t15-,18+,23+,28-/m0/s1
InChIKeyOTFLKADXCALFED-QPOIIHEISA-N
MW588.65 g/mol
LogP4.31
Rot. Bonds5

About N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70654532) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID70654532
Molecular FormulaC29H31F3N4O4S
Molecular Weight588.65 g/mol
Exact Mass588.20
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCS(=O)(=O)CC4)cc3F)n2)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H31F3N4O4S/c1-15-10-18(13-23(33)28(15)37)19-4-7-34-14-25(19)36-29(38)24-3-2-20(30)27(35-24)26-21(31)11-17(12-22(26)32)16-5-8-41(39,40)9-6-16/h2-4,7,11-12,14-16,18,23,28,37H,5-6,8-10,13,33H2,1H3,(H,36,38)/t15-,18+,23+,28-/m0/s1
InChIKeyOTFLKADXCALFED-QPOIIHEISA-N
XLogP4.31
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.65
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654809
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655383
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655600
N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide
CID 77467556
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 66555037
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 70907941
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330
[(1R,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl] methanesulfonate
CID 72551165
N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 73334808

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 70654532) is N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCS(=O)(=O)CC4)cc3F)n2)C[C@@H](N)[C@H]1O.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is OTFLKADXCALFED-QPOIIHEISA-N. The full InChI is InChI=1S/C29H31F3N4O4S/c1-15-10-18(13-23(33)28(15)37)19-4-7-34-14-25(19)36-29(38)24-3-2-20(30)27(35-24)26-21(31)11-17(12-22(26)32)16-5-8-41(39,40)9-6-16/h2-4,7,11-12,14-16,18,23,28,37H,5-6,8-10,13,33H2,1H3,(H,36,38)/t15-,18+,23+,28-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 588.65 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).