N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide

C26H27F3N4O — CID 59226415

IUPACN-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)CC(C)(C)C3)ccc2F)c1F
InChIInChI=1S/C26H27F3N4O/c1-14-4-5-18(27)22(23(14)29)24-19(28)6-7-20(32-24)25(34)33-21-13-31-9-8-17(21)15-10-16(30)12-26(2,3)11-15/h4-9,13,15-16H,10-12,30H2,1-3H3,(H,33,34)/t15-,16+/m0/s1
InChIKeyGOYXKJXQXYESKZ-JKSUJKDBSA-N
MW468.52 g/mol
LogP5.74
Rot. Bonds4

About N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 59226415) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID59226415
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC NameN-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)CC(C)(C)C3)ccc2F)c1F
InChIInChI=1S/C26H27F3N4O/c1-14-4-5-18(27)22(23(14)29)24-19(28)6-7-20(32-24)25(34)33-21-13-31-9-8-17(21)15-10-16(30)12-26(2,3)11-15/h4-9,13,15-16H,10-12,30H2,1-3H3,(H,33,34)/t15-,16+/m0/s1
InChIKeyGOYXKJXQXYESKZ-JKSUJKDBSA-N
XLogP5.74
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide (CID 59226415) is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide is Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)CC(C)(C)C3)ccc2F)c1F.
What is the InChIKey of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is GOYXKJXQXYESKZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-14-4-5-18(27)22(23(14)29)24-19(28)6-7-20(32-24)25(34)33-21-13-31-9-8-17(21)15-10-16(30)12-26(2,3)11-15/h4-9,13,15-16H,10-12,30H2,1-3H3,(H,33,34)/t15-,16+/m0/s1.
What are the key properties of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 59226415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).