2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C28H31F2N5O4 — CID 122474107

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 122474107) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

• Compound Name: 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
• PubChem CID: 122474107
• Molecular Formula: C28H31F2N5O4
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(CCN5CCC(OC)C5)c4)cc3C3(CC3)C2=O)c1F
• InChI: InChI=1S/C28H31F2N5O4/c1-37-19-4-7-33(16-19)8-9-34-14-18(13-32-34)21-10-20-17(12-31-21)15-35(27(36)28(20)5-6-28)26-24(29)22(38-2)11-23(39-3)25(26)30/h10-14,19H,4-9,15-16H2,1-3H3
• InChIKey: XJUMDTMSUMKHER-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 122474107) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(CCN5CCC(OC)C5)c4)cc3C3(CC3)C2=O)c1F.

What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

The InChIKey is XJUMDTMSUMKHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4/c1-37-19-4-7-33(16-19)8-9-34-14-18(13-32-34)21-10-20-17(12-31-21)15-35(27(36)28(20)5-6-28)26-24(29)22(38-2)11-23(39-3)25(26)30/h10-14,19H,4-9,15-16H2,1-3H3.

What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 539.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 122474107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).