5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine

C32H27ClF2N8 — CID 91094403

About 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine

5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 91094403) has the molecular formula C32H27ClF2N8 and a molecular weight of 597.07 g/mol. Its IUPAC name is 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 91094403
• Molecular Formula: C32H27ClF2N8
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.20
• IUPAC Name: 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
• SMILES: Cc1cc2nc(-c3ccc(CN4CCC(c5nc(-c6cc(Cl)ccn6)n[nH]5)CC4)cc3)c(-c3ccc(F)cc3F)cn2n1
• InChI: InChI=1S/C32H27ClF2N8/c1-19-14-29-37-30(26(18-43(29)41-19)25-7-6-24(34)16-27(25)35)21-4-2-20(3-5-21)17-42-12-9-22(10-13-42)31-38-32(40-39-31)28-15-23(33)8-11-36-28/h2-8,11,14-16,18,22H,9-10,12-13,17H2,1H3,(H,38,39,40)
• InChIKey: SIEJGCVIFXGIFR-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine (CID 91094403) is 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine is Cc1cc2nc(-c3ccc(CN4CCC(c5nc(-c6cc(Cl)ccn6)n[nH]5)CC4)cc3)c(-c3ccc(F)cc3F)cn2n1.

What is the InChIKey of 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?

The InChIKey is SIEJGCVIFXGIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF2N8/c1-19-14-29-37-30(26(18-43(29)41-19)25-7-6-24(34)16-27(25)35)21-4-2-20(3-5-21)17-42-12-9-22(10-13-42)31-38-32(40-39-31)28-15-23(33)8-11-36-28/h2-8,11,14-16,18,22H,9-10,12-13,17H2,1H3,(H,38,39,40).

What are the key properties of 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?

5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 597.07 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91094403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).