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

C25H25F3N4O — CID 59226423

IUPACN-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C25H25F3N4O/c1-25(2)11-14(10-15(29)12-25)16-8-9-30-13-21(16)32-24(33)20-7-6-19(28)23(31-20)22-17(26)4-3-5-18(22)27/h3-9,13-15H,10-12,29H2,1-2H3,(H,32,33)/t14-,15+/m0/s1
InChIKeyIZLJTEJHPGSEBB-LSDHHAIUSA-N
MW454.50 g/mol
LogP5.43
Rot. Bonds4

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

N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 59226423) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID59226423
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C25H25F3N4O/c1-25(2)11-14(10-15(29)12-25)16-8-9-30-13-21(16)32-24(33)20-7-6-19(28)23(31-20)22-17(26)4-3-5-18(22)27/h3-9,13-15H,10-12,29H2,1-2H3,(H,32,33)/t14-,15+/m0/s1
InChIKeyIZLJTEJHPGSEBB-LSDHHAIUSA-N
XLogP5.43
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 ≤ 55.43
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-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 59226423) is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is CC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is IZLJTEJHPGSEBB-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-25(2)11-14(10-15(29)12-25)16-8-9-30-13-21(16)32-24(33)20-7-6-19(28)23(31-20)22-17(26)4-3-5-18(22)27/h3-9,13-15H,10-12,29H2,1-2H3,(H,32,33)/t14-,15+/m0/s1.
What are the key properties of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 5.43, 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-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 59226423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).