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

C33H29ClFN9 — CID 68751845

IUPAC5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(-c2cn3nc(C4CC4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5cc(Cl)ccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C33H29ClFN9/c34-25-11-14-36-28(17-25)32-38-30(40-41-32)24-12-15-43(16-13-24)18-20-1-3-22(4-2-20)29-27(21-7-9-26(35)10-8-21)19-44-33(37-29)39-31(42-44)23-5-6-23/h1-4,7-11,14,17,19,23-24H,5-6,12-13,15-16,18H2,(H,38,40,41)
InChIKeyXAYQCXQTWXNAEH-UHFFFAOYSA-N
MW606.11 g/mol
LogP6.69
Rot. Bonds7

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

5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68751845) has the molecular formula C33H29ClFN9 and a molecular weight of 606.11 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]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68751845
Molecular FormulaC33H29ClFN9
Molecular Weight606.11 g/mol
Exact Mass605.22
IUPAC Name5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(-c2cn3nc(C4CC4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5cc(Cl)ccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C33H29ClFN9/c34-25-11-14-36-28(17-25)32-38-30(40-41-32)24-12-15-43(16-13-24)18-20-1-3-22(4-2-20)29-27(21-7-9-26(35)10-8-21)19-44-33(37-29)39-31(42-44)23-5-6-23/h1-4,7-11,14,17,19,23-24H,5-6,12-13,15-16,18H2,(H,38,40,41)
InChIKeyXAYQCXQTWXNAEH-UHFFFAOYSA-N
XLogP6.69
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.11
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[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]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68751845) is 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[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]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[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]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(-c2cn3nc(C4CC4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5cc(Cl)ccn5)n[nH]4)CC3)cc2)cc1.
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]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XAYQCXQTWXNAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN9/c34-25-11-14-36-28(17-25)32-38-30(40-41-32)24-12-15-43(16-13-24)18-20-1-3-22(4-2-20)29-27(21-7-9-26(35)10-8-21)19-44-33(37-29)39-31(42-44)23-5-6-23/h1-4,7-11,14,17,19,23-24H,5-6,12-13,15-16,18H2,(H,38,40,41).
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]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 606.11 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2-cyclopropyl-6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68751845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).