N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide

C32H34F3N7O2 — CID 118126953

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIInChI=1S/C32H34F3N7O2/c1-18-12-21(16-26(36)31(18)42-9-8-38-41-42)22-4-7-37-17-28(22)40-32(43)27-3-2-23(33)30(39-27)29-24(34)14-20(15-25(29)35)13-19-5-10-44-11-6-19/h2-4,7-9,14-15,17-19,21,26,31H,5-6,10-13,16,36H2,1H3,(H,40,43)/t18-,21+,26+,31-/m0/s1
InChIKeyXMSPFSFZKUZZHS-LJGQWETGSA-N
MW605.67 g/mol
LogP5.46
Rot. Bonds7

About N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 118126953) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID118126953
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIInChI=1S/C32H34F3N7O2/c1-18-12-21(16-26(36)31(18)42-9-8-38-41-42)22-4-7-37-17-28(22)40-32(43)27-3-2-23(33)30(39-27)29-24(34)14-20(15-25(29)35)13-19-5-10-44-11-6-19/h2-4,7-9,14-15,17-19,21,26,31H,5-6,10-13,16,36H2,1H3,(H,40,43)/t18-,21+,26+,31-/m0/s1
InChIKeyXMSPFSFZKUZZHS-LJGQWETGSA-N
XLogP5.46
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

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-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937617
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
N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-morpholin-4-yl-6-phosphanylphenyl)pyridine-2-carboxamide
CID 77467538
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-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
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
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-[(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-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655600
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,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-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 118126953) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is XMSPFSFZKUZZHS-LJGQWETGSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-18-12-21(16-26(36)31(18)42-9-8-38-41-42)22-4-7-37-17-28(22)40-32(43)27-3-2-23(33)30(39-27)29-24(34)14-20(15-25(29)35)13-19-5-10-44-11-6-19/h2-4,7-9,14-15,17-19,21,26,31H,5-6,10-13,16,36H2,1H3,(H,40,43)/t18-,21+,26+,31-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 605.67 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-ylmethyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 118126953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).