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

C31H26ClF2N9 — CID 68753925

IUPAC5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cc(Cl)ccn6)n[nH]5)CC4)cc3)c(-c3ccc(F)cc3F)cn2n1
InChIInChI=1S/C31H26ClF2N9/c1-18-36-31-37-28(25(17-43(31)41-18)24-7-6-23(33)15-26(24)34)20-4-2-19(3-5-20)16-42-12-9-21(10-13-42)29-38-30(40-39-29)27-14-22(32)8-11-35-27/h2-8,11,14-15,17,21H,9-10,12-13,16H2,1H3,(H,38,39,40)
InChIKeyVWZSIMYOKHKOPH-UHFFFAOYSA-N
MW598.06 g/mol
LogP6.26
Rot. Bonds6

About 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methyl-[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]-6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68753925) has the molecular formula C31H26ClF2N9 and a molecular weight of 598.06 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]-6-(2,4-difluorophenyl)-2-methyl-[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]-6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68753925
Molecular FormulaC31H26ClF2N9
Molecular Weight598.06 g/mol
Exact Mass597.20
IUPAC Name5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cc(Cl)ccn6)n[nH]5)CC4)cc3)c(-c3ccc(F)cc3F)cn2n1
InChIInChI=1S/C31H26ClF2N9/c1-18-36-31-37-28(25(17-43(31)41-18)24-7-6-23(33)15-26(24)34)20-4-2-19(3-5-20)16-42-12-9-21(10-13-42)29-38-30(40-39-29)27-14-22(32)8-11-35-27/h2-8,11,14-15,17,21H,9-10,12-13,16H2,1H3,(H,38,39,40)
InChIKeyVWZSIMYOKHKOPH-UHFFFAOYSA-N
XLogP6.26
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.06
LogP ≤ 56.26
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]-6-(2,4-difluorophenyl)-2-methyl-[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]-6-(2,4-difluorophenyl)-2-methyl-[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]-6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68753925) is 5-[4-[[4-[3-(4-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-6-(2,4-difluorophenyl)-2-methyl-[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]-6-(2,4-difluorophenyl)-2-methyl-[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]-6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cc(Cl)ccn6)n[nH]5)CC4)cc3)c(-c3ccc(F)cc3F)cn2n1.
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]-6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VWZSIMYOKHKOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2N9/c1-18-36-31-37-28(25(17-43(31)41-18)24-7-6-23(33)15-26(24)34)20-4-2-19(3-5-20)16-42-12-9-21(10-13-42)29-38-30(40-39-29)27-14-22(32)8-11-35-27/h2-8,11,14-15,17,21H,9-10,12-13,16H2,1H3,(H,38,39,40).
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]-6-(2,4-difluorophenyl)-2-methyl-[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]-6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 598.06 g/mol, XLogP of 6.26, 6 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]-6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68753925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).