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

C25H25F3N4O2 — CID 135862882

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

N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 135862882) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 135862882
• Molecular Formula: C25H25F3N4O2
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
• SMILES: CC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1
• InChI: InChI=1S/C25H25F3N4O2/c1-25(2)10-13(7-14(29)11-25)16-5-6-30-12-21(16)32-24(34)20-4-3-17(26)23(31-20)22-18(27)8-15(33)9-19(22)28/h3-6,8-9,12-14,33H,7,10-11,29H2,1-2H3,(H,32,34)/t13-,14+/m0/s1
• InChIKey: QLEWJDQBRAZQMH-UONOGXRCSA-N
• XLogP: 5.14
• TPSA: 101.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide (CID 135862882) is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-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-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide is CC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1.

What is the InChIKey of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?

The InChIKey is QLEWJDQBRAZQMH-UONOGXRCSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-25(2)10-13(7-14(29)11-25)16-5-6-30-12-21(16)32-24(34)20-4-3-17(26)23(31-20)22-18(27)8-15(33)9-19(22)28/h3-6,8-9,12-14,33H,7,10-11,29H2,1-2H3,(H,32,34)/t13-,14+/m0/s1.

What are the key properties of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?

N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 135862882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).