tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate

C33H33F2N7O2 — CID 155180896

About tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 155180896) has the molecular formula C33H33F2N7O2 and a molecular weight of 597.67 g/mol. Its IUPAC name is tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 155180896
• Molecular Formula: C33H33F2N7O2
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.27
• IUPAC Name: tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc(-c3ccc(N4CCN(Cc5c(F)cccc5F)CC4)nc3)c3c(C#N)cnn3c2)C1
• InChI: InChI=1S/C33H33F2N7O2/c1-33(2,3)44-32(43)41-10-9-23(19-41)24-15-26(31-25(16-36)18-38-42(31)20-24)22-7-8-30(37-17-22)40-13-11-39(12-14-40)21-27-28(34)5-4-6-29(27)35/h4-9,15,17-18,20H,10-14,19,21H2,1-3H3
• InChIKey: XJTUFGPNNVWSFV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 90.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate (CID 155180896) is tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(-c3ccc(N4CCN(Cc5c(F)cccc5F)CC4)nc3)c3c(C#N)cnn3c2)C1.

What is the InChIKey of tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is XJTUFGPNNVWSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O2/c1-33(2,3)44-32(43)41-10-9-23(19-41)24-15-26(31-25(16-36)18-38-42(31)20-24)22-7-8-30(37-17-22)40-13-11-39(12-14-40)21-27-28(34)5-4-6-29(27)35/h4-9,15,17-18,20H,10-14,19,21H2,1-3H3.

What are the key properties of tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate?

tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 597.67 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-cyano-4-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 155180896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).