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

C29H28F3N7O — CID 91937637

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(C2CC2)nn1
InChIInChI=1S/C29H28F3N7O/c1-15-11-17(12-22(33)28(15)39-14-25(37-38-39)16-5-6-16)18-9-10-34-13-24(18)36-29(40)23-8-7-21(32)27(35-23)26-19(30)3-2-4-20(26)31/h2-4,7-10,13-17,22,28H,5-6,11-12,33H2,1H3,(H,36,40)/t15-,17+,22+,28-/m0/s1
InChIKeyQXAYUMXTGXOKMA-DMAXXTPKSA-N
MW547.59 g/mol
LogP5.36
Rot. Bonds6

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

N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 91937637) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID91937637
Molecular FormulaC29H28F3N7O
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(C2CC2)nn1
InChIInChI=1S/C29H28F3N7O/c1-15-11-17(12-22(33)28(15)39-14-25(37-38-39)16-5-6-16)18-9-10-34-13-24(18)36-29(40)23-8-7-21(32)27(35-23)26-19(30)3-2-4-20(26)31/h2-4,7-10,13-17,22,28H,5-6,11-12,33H2,1H3,(H,36,40)/t15-,17+,22+,28-/m0/s1
InChIKeyQXAYUMXTGXOKMA-DMAXXTPKSA-N
XLogP5.36
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

Lgh-447
CID 44814409
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 46179491
N-(4-((1R,3S)-3-aminocyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 59226389
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68187480
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide
CID 155818571
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 127041542
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 127042183
N-Cyclopropyl-4-(8-(2,4-difluorophenyl)-1-methyl-2-oxo-1,2-dihydropyrido[3,2-d]pyridazin-3-yl)-5-methylpicolinamide
CID 46184146
N-Cyclopropyl-3-(8-(4-fluoro-2-methylphenyl)-1-methyl-2-oxo-1,2-dihydropyrido[3,2-d]pyridazin-3-yl)-4-methylbenzamide
CID 52948220
2-phenyl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 86298751
2-pyridin-3-yl-N-[7-(4-pyridin-3-yltriazol-1-yl)heptyl]benzamide
CID 86305867

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 91937637) is N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(C2CC2)nn1.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is QXAYUMXTGXOKMA-DMAXXTPKSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-15-11-17(12-22(33)28(15)39-14-25(37-38-39)16-5-6-16)18-9-10-34-13-24(18)36-29(40)23-8-7-21(32)27(35-23)26-19(30)3-2-4-20(26)31/h2-4,7-10,13-17,22,28H,5-6,11-12,33H2,1H3,(H,36,40)/t15-,17+,22+,28-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-4-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 5.36, 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-(4-cyclopropyltriazol-1-yl)-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).