N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C25H24F3N3O — CID 118374760

IUPACN-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccccc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C25H24F3N3O/c1-14-11-15(13-16(29)12-14)17-5-2-3-8-21(17)31-25(32)22-10-9-20(28)24(30-22)23-18(26)6-4-7-19(23)27/h2-10,14-16H,11-13,29H2,1H3,(H,31,32)/t14-,15+,16-/m0/s1
InChIKeyGAPPKQMJLOBLDJ-XHSDSOJGSA-N
MW439.48 g/mol
LogP5.65
Rot. Bonds4

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

N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 118374760) has the molecular formula C25H24F3N3O and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID118374760
Molecular FormulaC25H24F3N3O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC NameN-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccccc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C25H24F3N3O/c1-14-11-15(13-16(29)12-14)17-5-2-3-8-21(17)31-25(32)22-10-9-20(28)24(30-22)23-18(26)6-4-7-19(23)27/h2-10,14-16H,11-13,29H2,1H3,(H,31,32)/t14-,15+,16-/m0/s1
InChIKeyGAPPKQMJLOBLDJ-XHSDSOJGSA-N
XLogP5.65
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 118374760) is N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccccc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is GAPPKQMJLOBLDJ-XHSDSOJGSA-N. The full InChI is InChI=1S/C25H24F3N3O/c1-14-11-15(13-16(29)12-14)17-5-2-3-8-21(17)31-25(32)22-10-9-20(28)24(30-22)23-18(26)6-4-7-19(23)27/h2-10,14-16H,11-13,29H2,1H3,(H,31,32)/t14-,15+,16-/m0/s1.
What are the key properties of N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 118374760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).