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

C32H28F2N8 — CID 90943918

IUPAC6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3cc(F)ccc3F)cn2n1
InChIInChI=1S/C32H28F2N8/c1-20-16-29-36-30(26(19-42(29)40-20)25-17-24(33)9-10-27(25)34)22-7-5-21(6-8-22)18-41-14-11-23(12-15-41)31-37-32(39-38-31)28-4-2-3-13-35-28/h2-10,13,16-17,19,23H,11-12,14-15,18H2,1H3,(H,37,38,39)
InChIKeyYJMCQYUAHHFUHX-UHFFFAOYSA-N
MW562.63 g/mol
LogP6.21
Rot. Bonds6

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

6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 90943918) has the molecular formula C32H28F2N8 and a molecular weight of 562.63 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID90943918
Molecular FormulaC32H28F2N8
Molecular Weight562.63 g/mol
Exact Mass562.24
IUPAC Name6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3cc(F)ccc3F)cn2n1
InChIInChI=1S/C32H28F2N8/c1-20-16-29-36-30(26(19-42(29)40-20)25-17-24(33)9-10-27(25)34)22-7-5-21(6-8-22)18-41-14-11-23(12-15-41)31-37-32(39-38-31)28-4-2-3-13-35-28/h2-10,13,16-17,19,23H,11-12,14-15,18H2,1H3,(H,37,38,39)
InChIKeyYJMCQYUAHHFUHX-UHFFFAOYSA-N
XLogP6.21
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine (CID 90943918) is 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine is Cc1cc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3cc(F)ccc3F)cn2n1.
What is the InChIKey of 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is YJMCQYUAHHFUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N8/c1-20-16-29-36-30(26(19-42(29)40-20)25-17-24(33)9-10-27(25)34)22-7-5-21(6-8-22)18-41-14-11-23(12-15-41)31-37-32(39-38-31)28-4-2-3-13-35-28/h2-10,13,16-17,19,23H,11-12,14-15,18H2,1H3,(H,37,38,39).
What are the key properties of 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine?
6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 562.63 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)-2-methyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90943918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).