7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine

C27H25ClF3N5O — CID 146611829

About 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine

7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 146611829) has the molecular formula C27H25ClF3N5O and a molecular weight of 527.98 g/mol. Its IUPAC name is 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

• Compound Name: 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine
• PubChem CID: 146611829
• Molecular Formula: C27H25ClF3N5O
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.17
• IUPAC Name: 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine
• SMILES: COC1(C)CC(n2cc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)C1
• InChI: InChI=1S/C27H25ClF3N5O/c1-27(37-2)9-18(10-27)36-13-15(11-33-36)25-20(28)12-32-22-5-6-24(34-26(22)25)35-14-17(30)8-23(35)19-7-16(29)3-4-21(19)31/h3-7,11-13,17-18,23H,8-10,14H2,1-2H3/t17-,18?,23+,27?/m0/s1
• InChIKey: KJPINRFDNMYGMZ-PLTSXTTISA-N
• XLogP: 6.45
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine?

The IUPAC name of 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine (CID 146611829) is 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine.

What is the SMILES notation for 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine?

The canonical SMILES for 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine is COC1(C)CC(n2cc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)C1.

What is the InChIKey of 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine?

The InChIKey is KJPINRFDNMYGMZ-PLTSXTTISA-N. The full InChI is InChI=1S/C27H25ClF3N5O/c1-27(37-2)9-18(10-27)36-13-15(11-33-36)25-20(28)12-32-22-5-6-24(34-26(22)25)35-14-17(30)8-23(35)19-7-16(29)3-4-21(19)31/h3-7,11-13,17-18,23H,8-10,14H2,1-2H3/t17-,18?,23+,27?/m0/s1.

What are the key properties of 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine?

7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 527.98 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-8-[1-(3-methoxy-3-methylcyclobutyl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 146611829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).