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

C25H27FN4O — CID 46179490

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)n2)c1
InChIInChI=1S/C25H27FN4O/c1-15-6-7-21(26)20(12-15)22-4-3-5-23(29-22)25(31)30-24-14-28-9-8-19(24)17-10-16(2)11-18(27)13-17/h3-9,12,14,16-18H,10-11,13,27H2,1-2H3,(H,30,31)/t16-,17+,18-/m0/s1
InChIKeySBJPEYLIYCCZOA-KSZLIROESA-N
MW418.52 g/mol
LogP5.07
Rot. Bonds4

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide (PubChem CID 46179490) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
PubChem CID46179490
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide
SMILESCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)n2)c1
InChIInChI=1S/C25H27FN4O/c1-15-6-7-21(26)20(12-15)22-4-3-5-23(29-22)25(31)30-24-14-28-9-8-19(24)17-10-16(2)11-18(27)13-17/h3-9,12,14,16-18H,10-11,13,27H2,1-2H3,(H,30,31)/t16-,17+,18-/m0/s1
InChIKeySBJPEYLIYCCZOA-KSZLIROESA-N
XLogP5.07
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.07
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-fluoro-5-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide (CID 46179490) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide is Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)n2)c1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
The InChIKey is SBJPEYLIYCCZOA-KSZLIROESA-N. The full InChI is InChI=1S/C25H27FN4O/c1-15-6-7-21(26)20(12-15)22-4-3-5-23(29-22)25(31)30-24-14-28-9-8-19(24)17-10-16(2)11-18(27)13-17/h3-9,12,14,16-18H,10-11,13,27H2,1-2H3,(H,30,31)/t16-,17+,18-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-methylphenyl)pyridine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 5.07, 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-fluoro-5-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46179490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).