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]-[1,2,4]triazolo[1,5-a]pyrimidine

C31H27F2N9 — CID 68753405

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]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3cc(F)ccc3F)cn2n1
InChIInChI=1S/C31H27F2N9/c1-19-35-31-36-28(25(18-42(31)40-19)24-16-23(32)9-10-26(24)33)21-7-5-20(6-8-21)17-41-14-11-22(12-15-41)29-37-30(39-38-29)27-4-2-3-13-34-27/h2-10,13,16,18,22H,11-12,14-15,17H2,1H3,(H,37,38,39)
InChIKeyNHYJWBOVHHADEN-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.60
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]-[1,2,4]triazolo[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]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68753405) has the molecular formula C31H27F2N9 and a molecular weight of 563.62 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]-[1,2,4]triazolo[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]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68753405
Molecular FormulaC31H27F2N9
Molecular Weight563.62 g/mol
Exact Mass563.24
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]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3cc(F)ccc3F)cn2n1
InChIInChI=1S/C31H27F2N9/c1-19-35-31-36-28(25(18-42(31)40-19)24-16-23(32)9-10-26(24)33)21-7-5-20(6-8-21)17-41-14-11-22(12-15-41)29-37-30(39-38-29)27-4-2-3-13-34-27/h2-10,13,16,18,22H,11-12,14-15,17H2,1H3,(H,37,38,39)
InChIKeyNHYJWBOVHHADEN-UHFFFAOYSA-N
XLogP5.60
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-[1,2,4]triazolo[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]-[1,2,4]triazolo[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]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68753405) 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]-[1,2,4]triazolo[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]-[1,2,4]triazolo[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]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(-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]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NHYJWBOVHHADEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N9/c1-19-35-31-36-28(25(18-42(31)40-19)24-16-23(32)9-10-26(24)33)21-7-5-20(6-8-21)17-41-14-11-22(12-15-41)29-37-30(39-38-29)27-4-2-3-13-34-27/h2-10,13,16,18,22H,11-12,14-15,17H2,1H3,(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]-[1,2,4]triazolo[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]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 563.62 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68753405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).