1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

C23H21ClF4N4O4 — CID 135354949

About 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (PubChem CID 135354949) has the molecular formula C23H21ClF4N4O4 and a molecular weight of 528.89 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 135354949
• Molecular Formula: C23H21ClF4N4O4
• Molecular Weight: 528.89 g/mol
• Exact Mass: 528.12
• IUPAC Name: 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
• SMILES: CCC(NC(=O)c1cn(-c2c(F)cccc2Cl)c2nc(N3C[C@@H](O)[C@H](O)C3)ccc2c1=O)C(F)(F)F
• InChI: InChI=1S/C23H21ClF4N4O4/c1-2-17(23(26,27)28)29-22(36)12-8-32(19-13(24)4-3-5-14(19)25)21-11(20(12)35)6-7-18(30-21)31-9-15(33)16(34)10-31/h3-8,15-17,33-34H,2,9-10H2,1H3,(H,29,36)/t15-,16-,17?/m1/s1
• InChIKey: SSRNZNNTTNDKMY-YNPPLXCJSA-N
• XLogP: 2.79
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.89
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (CID 135354949) is 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is CCC(NC(=O)c1cn(-c2c(F)cccc2Cl)c2nc(N3C[C@@H](O)[C@H](O)C3)ccc2c1=O)C(F)(F)F.

What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is SSRNZNNTTNDKMY-YNPPLXCJSA-N. The full InChI is InChI=1S/C23H21ClF4N4O4/c1-2-17(23(26,27)28)29-22(36)12-8-32(19-13(24)4-3-5-14(19)25)21-11(20(12)35)6-7-18(30-21)31-9-15(33)16(34)10-31/h3-8,15-17,33-34H,2,9-10H2,1H3,(H,29,36)/t15-,16-,17?/m1/s1.

What are the key properties of 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 528.89 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-6-fluorophenyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 135354949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).