tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate

C31H32F4N6O2 — CID 146611976

About tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 146611976) has the molecular formula C31H32F4N6O2 and a molecular weight of 596.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 146611976
• Molecular Formula: C31H32F4N6O2
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.25
• IUPAC Name: tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3c(F)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1
• InChI: InChI=1S/C31H32F4N6O2/c1-31(2,3)43-30(42)39-10-8-21(9-11-39)41-16-18(14-37-41)28-24(35)15-36-25-6-7-27(38-29(25)28)40-17-20(33)13-26(40)22-12-19(32)4-5-23(22)34/h4-7,12,14-16,20-21,26H,8-11,13,17H2,1-3H3/t20-,26+/m0/s1
• InChIKey: OFZGZEQLCBWUPG-RXFWQSSRSA-N
• XLogP: 6.77
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 146611976) is tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3c(F)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is OFZGZEQLCBWUPG-RXFWQSSRSA-N. The full InChI is InChI=1S/C31H32F4N6O2/c1-31(2,3)43-30(42)39-10-8-21(9-11-39)41-16-18(14-37-41)28-24(35)15-36-25-6-7-27(38-29(25)28)40-17-20(33)13-26(40)22-12-19(32)4-5-23(22)34/h4-7,12,14-16,20-21,26H,8-11,13,17H2,1-3H3/t20-,26+/m0/s1.

What are the key properties of tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 596.63 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146611976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).