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

C31H32F3N7O3 — CID 91937623

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIInChI=1S/C31H32F3N7O3/c1-17-12-18(13-25(35)30(17)41-9-8-37-40-41)21-4-7-36-16-27(21)39-31(42)26-3-2-22(32)29(38-26)28-23(33)14-20(15-24(28)34)44-19-5-10-43-11-6-19/h2-4,7-9,14-19,25,30H,5-6,10-13,35H2,1H3,(H,39,42)/t17-,18+,25+,30-/m0/s1
InChIKeyBLHWEGXFMWEIHN-ZYQIVFPSSA-N
MW607.64 g/mol
LogP5.04
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-yloxy)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-yloxy)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 91937623) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 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-yloxy)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-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID91937623
Molecular FormulaC31H32F3N7O3
Molecular Weight607.64 g/mol
Exact Mass607.25
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-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIInChI=1S/C31H32F3N7O3/c1-17-12-18(13-25(35)30(17)41-9-8-37-40-41)21-4-7-36-16-27(21)39-31(42)26-3-2-22(32)29(38-26)28-23(33)14-20(15-24(28)34)44-19-5-10-43-11-6-19/h2-4,7-9,14-19,25,30H,5-6,10-13,35H2,1H3,(H,39,42)/t17-,18+,25+,30-/m0/s1
InChIKeyBLHWEGXFMWEIHN-ZYQIVFPSSA-N
XLogP5.04
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-yloxy)phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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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-yloxy)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-yloxy)phenyl]-5-fluoropyridine-2-carboxamide (CID 91937623) 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-yloxy)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-yloxy)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-yloxy)phenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)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-yloxy)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is BLHWEGXFMWEIHN-ZYQIVFPSSA-N. The full InChI is InChI=1S/C31H32F3N7O3/c1-17-12-18(13-25(35)30(17)41-9-8-37-40-41)21-4-7-36-16-27(21)39-31(42)26-3-2-22(32)29(38-26)28-23(33)14-20(15-24(28)34)44-19-5-10-43-11-6-19/h2-4,7-9,14-19,25,30H,5-6,10-13,35H2,1H3,(H,39,42)/t17-,18+,25+,30-/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-yloxy)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-yloxy)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 607.64 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-yloxy)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).