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

C31H32ClF3N6O2 — CID 146612149

About tert-butyl 4-[4-[3-chloro-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-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 146612149) has the molecular formula C31H32ClF3N6O2 and a molecular weight of 613.08 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-chloro-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-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 146612149
• Molecular Formula: C31H32ClF3N6O2
• Molecular Weight: 613.08 g/mol
• Exact Mass: 612.22
• IUPAC Name: tert-butyl 4-[4-[3-chloro-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(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1
• InChI: InChI=1S/C31H32ClF3N6O2/c1-31(2,3)43-30(42)39-10-8-21(9-11-39)41-16-18(14-37-41)28-23(32)15-36-25-6-7-27(38-29(25)28)40-17-20(34)13-26(40)22-12-19(33)4-5-24(22)35/h4-7,12,14-16,20-21,26H,8-11,13,17H2,1-3H3/t20-,26+/m0/s1
• InChIKey: WSDMUDUIZWLDQT-RXFWQSSRSA-N
• XLogP: 7.29
• 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	613.08
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-chloro-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-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 146612149) is tert-butyl 4-[4-[3-chloro-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-[3-chloro-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-[3-chloro-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(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-chloro-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 WSDMUDUIZWLDQT-RXFWQSSRSA-N. The full InChI is InChI=1S/C31H32ClF3N6O2/c1-31(2,3)43-30(42)39-10-8-21(9-11-39)41-16-18(14-37-41)28-23(32)15-36-25-6-7-27(38-29(25)28)40-17-20(34)13-26(40)22-12-19(33)4-5-24(22)35/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-[3-chloro-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-[3-chloro-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 613.08 g/mol, XLogP of 7.29, 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-[3-chloro-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 146612149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).