2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C34H32FN9 — CID 68753290

IUPAC2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6nc(C7CC7)nn6cc5-c5ccc(F)cc5)cc4)CC3)n2)n1
InChIInChI=1S/C34H32FN9/c1-21-3-2-4-29(36-21)33-38-31(40-41-33)26-15-17-43(18-16-26)19-22-5-7-24(8-6-22)30-28(23-11-13-27(35)14-12-23)20-44-34(37-30)39-32(42-44)25-9-10-25/h2-8,11-14,20,25-26H,9-10,15-19H2,1H3,(H,38,40,41)
InChIKeyZEWLFDZVSRANOH-UHFFFAOYSA-N
MW585.69 g/mol
LogP6.34
Rot. Bonds7

About 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68753290) has the molecular formula C34H32FN9 and a molecular weight of 585.69 g/mol. Its IUPAC name is 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68753290
Molecular FormulaC34H32FN9
Molecular Weight585.69 g/mol
Exact Mass585.28
IUPAC Name2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6nc(C7CC7)nn6cc5-c5ccc(F)cc5)cc4)CC3)n2)n1
InChIInChI=1S/C34H32FN9/c1-21-3-2-4-29(36-21)33-38-31(40-41-33)26-15-17-43(18-16-26)19-22-5-7-24(8-6-22)30-28(23-11-13-27(35)14-12-23)20-44-34(37-30)39-32(42-44)25-9-10-25/h2-8,11-14,20,25-26H,9-10,15-19H2,1H3,(H,38,40,41)
InChIKeyZEWLFDZVSRANOH-UHFFFAOYSA-N
XLogP6.34
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68753290) is 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-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 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6nc(C7CC7)nn6cc5-c5ccc(F)cc5)cc4)CC3)n2)n1.
What is the InChIKey of 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZEWLFDZVSRANOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN9/c1-21-3-2-4-29(36-21)33-38-31(40-41-33)26-15-17-43(18-16-26)19-22-5-7-24(8-6-22)30-28(23-11-13-27(35)14-12-23)20-44-34(37-30)39-32(42-44)25-9-10-25/h2-8,11-14,20,25-26H,9-10,15-19H2,1H3,(H,38,40,41).
What are the key properties of 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-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 585.69 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(4-fluorophenyl)-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-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 68753290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).