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

C31H33F3N6O2 — CID 146611699

About tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-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]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 146611699) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 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]piperidine-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]piperidine-1-carboxylate
• PubChem CID: 146611699
• Molecular Formula: C31H33F3N6O2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• 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]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1
• InChI: InChI=1S/C31H33F3N6O2/c1-31(2,3)42-30(41)38-12-9-22(10-13-38)40-17-19(16-36-40)23-8-11-35-26-6-7-28(37-29(23)26)39-18-21(33)15-27(39)24-14-20(32)4-5-25(24)34/h4-8,11,14,16-17,21-22,27H,9-10,12-13,15,18H2,1-3H3/t21-,27+/m0/s1
• InChIKey: JTOFCCCEIJTEIK-KDYSTLNUSA-N
• XLogP: 6.63
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	6.63
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]-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]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 146611699) is tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-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]-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]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(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]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is JTOFCCCEIJTEIK-KDYSTLNUSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-31(2,3)42-30(41)38-12-9-22(10-13-38)40-17-19(16-36-40)23-8-11-35-26-6-7-28(37-29(23)26)39-18-21(33)15-27(39)24-14-20(32)4-5-25(24)34/h4-8,11,14,16-17,21-22,27H,9-10,12-13,15,18H2,1-3H3/t21-,27+/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]piperidine-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]piperidine-1-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 6.63, 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]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146611699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).