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

C31H31F3N6O3 — CID 146611685

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

tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate (PubChem CID 146611685) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate
• PubChem CID: 146611685
• Molecular Formula: C31H31F3N6O3
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.24
• IUPAC Name: tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1=O
• InChI: InChI=1S/C31H31F3N6O3/c1-31(2,3)43-30(42)38-11-9-21(14-28(38)41)40-16-18(15-36-40)22-8-10-35-25-6-7-27(37-29(22)25)39-17-20(33)13-26(39)23-12-19(32)4-5-24(23)34/h4-8,10,12,15-16,20-21,26H,9,11,13-14,17H2,1-3H3/t20-,21?,26+/m0/s1
• InChIKey: DVWDPNWBTYUDBD-MPXHWGBGSA-N
• XLogP: 6.16
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate (CID 146611685) is tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1=O.

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

The InChIKey is DVWDPNWBTYUDBD-MPXHWGBGSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-31(2,3)43-30(42)38-11-9-21(14-28(38)41)40-16-18(15-36-40)22-8-10-35-25-6-7-27(37-29(22)25)39-17-20(33)13-26(39)23-12-19(32)4-5-24(23)34/h4-8,10,12,15-16,20-21,26H,9,11,13-14,17H2,1-3H3/t20-,21?,26+/m0/s1.

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

tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate has a molecular weight of 592.62 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 146611685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).