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

C30H33F3N4O4S — CID 72548911

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCS(=O)(=O)CC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H33F3N4O4S/c1-16-11-19(14-24(34)29(16)41-2)20-5-8-35-15-26(20)37-30(38)25-4-3-21(31)28(36-25)27-22(32)12-18(13-23(27)33)17-6-9-42(39,40)10-7-17/h3-5,8,12-13,15-17,19,24,29H,6-7,9-11,14,34H2,1-2H3,(H,37,38)/t16-,19+,24+,29-/m0/s1
InChIKeyGRBWTTRGGLFQRT-SYNPNTHTSA-N
MW602.68 g/mol
LogP4.96
Rot. Bonds6

About N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-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-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 72548911) has the molecular formula C30H33F3N4O4S and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-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-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID72548911
Molecular FormulaC30H33F3N4O4S
Molecular Weight602.68 g/mol
Exact Mass602.22
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCS(=O)(=O)CC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H33F3N4O4S/c1-16-11-19(14-24(34)29(16)41-2)20-5-8-35-15-26(20)37-30(38)25-4-3-21(31)28(36-25)27-22(32)12-18(13-23(27)33)17-6-9-42(39,40)10-7-17/h3-5,8,12-13,15-17,19,24,29H,6-7,9-11,14,34H2,1-2H3,(H,37,38)/t16-,19+,24+,29-/m0/s1
InChIKeyGRBWTTRGGLFQRT-SYNPNTHTSA-N
XLogP4.96
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-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-((1R,3R,4S,5S)-3-amino-4-(2-hydroxyethylsulfonyl)-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 90055863
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937577
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178380
3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 46178379
3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178696
3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 46179017
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179392
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179393
N-[4-[(1R,3R,4S,5S)-3-Amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinecarboxamide
CID 46179669
N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226391
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(3-ethyl-2,6-difluorophenyl)pyridine-2-carboxamide
CID 59226398
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
CID 59226425

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-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-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 72548911) is N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-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-methoxy-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-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is CO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4CCS(=O)(=O)CC4)cc3F)n2)C[C@@H]1C.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is GRBWTTRGGLFQRT-SYNPNTHTSA-N. The full InChI is InChI=1S/C30H33F3N4O4S/c1-16-11-19(14-24(34)29(16)41-2)20-5-8-35-15-26(20)37-30(38)25-4-3-21(31)28(36-25)27-22(32)12-18(13-23(27)33)17-6-9-42(39,40)10-7-17/h3-5,8,12-13,15-17,19,24,29H,6-7,9-11,14,34H2,1-2H3,(H,37,38)/t16-,19+,24+,29-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-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-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 602.68 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 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-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72548911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).