2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C26H29F2N3O3 — CID 178085430

About 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178085430) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• PubChem CID: 178085430
• Molecular Formula: C26H29F2N3O3
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.22
• IUPAC Name: 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• SMILES: COc1c([C@@H]2C[C@H](C(C)(C)C)CC[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
• InChI: InChI=1S/C26H29F2N3O3/c1-26(2,3)13-5-6-14(16(11-13)15-7-8-17(27)22(28)24(15)34-4)19-12-20(32)21-18(31-19)9-10-30-23(21)25(29)33/h7-10,12-14,16H,5-6,11H2,1-4H3,(H2,29,33)(H,31,32)/t13-,14-,16-/m1/s1
• InChIKey: ZSPLBKVPBXLZJS-IIAWOOMASA-N
• XLogP: 5.02
• TPSA: 98.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The IUPAC name of 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178085430) is 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

What is the SMILES notation for 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The canonical SMILES for 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is COc1c([C@@H]2C[C@H](C(C)(C)C)CC[C@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F.

What is the InChIKey of 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The InChIKey is ZSPLBKVPBXLZJS-IIAWOOMASA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-26(2,3)13-5-6-14(16(11-13)15-7-8-17(27)22(28)24(15)34-4)19-12-20(32)21-18(31-19)9-10-30-23(21)25(29)33/h7-10,12-14,16H,5-6,11H2,1-4H3,(H2,29,33)(H,31,32)/t13-,14-,16-/m1/s1.

What are the key properties of 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178085430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).