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

C25H25F3N4O — CID 46179196

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c1F
InChIInChI=1S/C25H25F3N4O/c1-13-9-15(11-16(29)10-13)17-7-8-30-12-21(17)32-25(33)20-6-5-19(27)24(31-20)22-18(26)4-3-14(2)23(22)28/h3-8,12-13,15-16H,9-11,29H2,1-2H3,(H,32,33)/t13-,15+,16-/m0/s1
InChIKeyFLESDXZVGOIBKK-IMJJTQAJSA-N
MW454.50 g/mol
LogP5.35
Rot. Bonds4

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 46179196) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID46179196
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c1F
InChIInChI=1S/C25H25F3N4O/c1-13-9-15(11-16(29)10-13)17-7-8-30-12-21(17)32-25(33)20-6-5-19(27)24(31-20)22-18(26)4-3-14(2)23(22)28/h3-8,12-13,15-16H,9-11,29H2,1-2H3,(H,32,33)/t13-,15+,16-/m0/s1
InChIKeyFLESDXZVGOIBKK-IMJJTQAJSA-N
XLogP5.35
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide (CID 46179196) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-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](C)C[C@H](N)C3)ccc2F)c1F.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is FLESDXZVGOIBKK-IMJJTQAJSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-13-9-15(11-16(29)10-13)17-7-8-30-12-21(17)32-25(33)20-6-5-19(27)24(31-20)22-18(26)4-3-14(2)23(22)28/h3-8,12-13,15-16H,9-11,29H2,1-2H3,(H,32,33)/t13-,15+,16-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 46179196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).