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

C28H25F3N6O — CID 70654773

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

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 70654773) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 70654773
• Molecular Formula: C28H25F3N6O
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.20
• IUPAC Name: N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide
• SMILES: C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(-c4ccnnc4)cc3F)n2)C1
• InChI: InChI=1S/C28H25F3N6O/c1-15-8-18(10-19(32)9-15)20-5-6-33-14-25(20)37-28(38)24-3-2-21(29)27(36-24)26-22(30)11-17(12-23(26)31)16-4-7-34-35-13-16/h2-7,11-15,18-19H,8-10,32H2,1H3,(H,37,38)/t15-,18+,19+/m0/s1
• InChIKey: GBTBTGDUGGQXTJ-KFKAGJAMSA-N
• XLogP: 5.50
• TPSA: 106.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide (CID 70654773) is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(-c4ccnnc4)cc3F)n2)C1.

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

The InChIKey is GBTBTGDUGGQXTJ-KFKAGJAMSA-N. The full InChI is InChI=1S/C28H25F3N6O/c1-15-8-18(10-19(32)9-15)20-5-6-33-14-25(20)37-28(38)24-3-2-21(29)27(36-24)26-22(30)11-17(12-23(26)31)16-4-7-34-35-13-16/h2-7,11-15,18-19H,8-10,32H2,1H3,(H,37,38)/t15-,18+,19+/m0/s1.

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

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-pyridazin-4-ylphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).