tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate

C31H33F3N6O2 — CID 146611817

About tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 146611817) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 146611817
• Molecular Formula: C31H33F3N6O2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• IUPAC Name: tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2ncc(-c3ccnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)c2F)CC1
• InChI: InChI=1S/C31H33F3N6O2/c1-31(2,3)42-30(41)38-15-11-20(12-16-38)40-29(34)23(18-36-40)21-10-13-35-25-8-9-27(37-28(21)25)39-14-4-5-26(39)22-17-19(32)6-7-24(22)33/h6-10,13,17-18,20,26H,4-5,11-12,14-16H2,1-3H3/t26-/m1/s1
• InChIKey: KNUKLULEAWRNJB-AREMUKBSSA-N
• XLogP: 6.82
• 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	6.82
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)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate (CID 146611817) is tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(-c3ccnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)c2F)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is KNUKLULEAWRNJB-AREMUKBSSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-31(2,3)42-30(41)38-15-11-20(12-16-38)40-29(34)23(18-36-40)21-10-13-35-25-8-9-27(37-28(21)25)39-14-4-5-26(39)22-17-19(32)6-7-24(22)33/h6-10,13,17-18,20,26H,4-5,11-12,14-16H2,1-3H3/t26-/m1/s1.

What are the key properties of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 6.82, 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)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146611817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).