2-cyclopropyl-6-(4-fluorophenyl)-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

C33H30FN9 — CID 68752047

IUPAC2-cyclopropyl-6-(4-fluorophenyl)-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
SMILESFc1ccc(-c2cn3nc(C4CC4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C33H30FN9/c34-26-12-10-22(11-13-26)27-20-43-33(38-31(41-43)24-8-9-24)36-29(27)23-6-4-21(5-7-23)19-42-17-14-25(15-18-42)30-37-32(40-39-30)28-3-1-2-16-35-28/h1-7,10-13,16,20,24-25H,8-9,14-15,17-19H2,(H,37,39,40)
InChIKeyNTXXZFLBCFFKHC-UHFFFAOYSA-N
MW571.66 g/mol
LogP6.03
Rot. Bonds7

About 2-cyclopropyl-6-(4-fluorophenyl)-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

2-cyclopropyl-6-(4-fluorophenyl)-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 68752047) has the molecular formula C33H30FN9 and a molecular weight of 571.66 g/mol. Its IUPAC name is 2-cyclopropyl-6-(4-fluorophenyl)-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 Name2-cyclopropyl-6-(4-fluorophenyl)-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 CID68752047
Molecular FormulaC33H30FN9
Molecular Weight571.66 g/mol
Exact Mass571.26
IUPAC Name2-cyclopropyl-6-(4-fluorophenyl)-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
SMILESFc1ccc(-c2cn3nc(C4CC4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
InChIInChI=1S/C33H30FN9/c34-26-12-10-22(11-13-26)27-20-43-33(38-31(41-43)24-8-9-24)36-29(27)23-6-4-21(5-7-23)19-42-17-14-25(15-18-42)30-37-32(40-39-30)28-3-1-2-16-35-28/h1-7,10-13,16,20,24-25H,8-9,14-15,17-19H2,(H,37,39,40)
InChIKeyNTXXZFLBCFFKHC-UHFFFAOYSA-N
XLogP6.03
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 56.03
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-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 2-cyclopropyl-6-(4-fluorophenyl)-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 68752047) is 2-cyclopropyl-6-(4-fluorophenyl)-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 2-cyclopropyl-6-(4-fluorophenyl)-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 2-cyclopropyl-6-(4-fluorophenyl)-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 Fc1ccc(-c2cn3nc(C4CC4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1.
What is the InChIKey of 2-cyclopropyl-6-(4-fluorophenyl)-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 NTXXZFLBCFFKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN9/c34-26-12-10-22(11-13-26)27-20-43-33(38-31(41-43)24-8-9-24)36-29(27)23-6-4-21(5-7-23)19-42-17-14-25(15-18-42)30-37-32(40-39-30)28-3-1-2-16-35-28/h1-7,10-13,16,20,24-25H,8-9,14-15,17-19H2,(H,37,39,40).
What are the key properties of 2-cyclopropyl-6-(4-fluorophenyl)-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?
2-cyclopropyl-6-(4-fluorophenyl)-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 571.66 g/mol, XLogP of 6.03, 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-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 68752047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).