N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H26F2N10O2S — CID 129164805

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCNCC4)nn3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C26H26F2N10O2S/c1-41-18-3-4-22(40-26(27)28)19(11-18)23-21(32-25(39)20-12-31-37-10-2-7-30-24(20)37)15-36(34-23)13-16-14-38(35-33-16)17-5-8-29-9-6-17/h2-4,7,10-12,14-15,17,26,29H,5-6,8-9,13H2,1H3,(H,32,39)
InChIKeyQLVYKLHPOKQDOG-UHFFFAOYSA-N
MW580.63 g/mol
LogP3.73
Rot. Bonds9

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164805) has the molecular formula C26H26F2N10O2S and a molecular weight of 580.63 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129164805
Molecular FormulaC26H26F2N10O2S
Molecular Weight580.63 g/mol
Exact Mass580.19
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCNCC4)nn3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C26H26F2N10O2S/c1-41-18-3-4-22(40-26(27)28)19(11-18)23-21(32-25(39)20-12-31-37-10-2-7-30-24(20)37)15-36(34-23)13-16-14-38(35-33-16)17-5-8-29-9-6-17/h2-4,7,10-12,14-15,17,26,29H,5-6,8-9,13H2,1H3,(H,32,39)
InChIKeyQLVYKLHPOKQDOG-UHFFFAOYSA-N
XLogP3.73
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164805) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCNCC4)nn3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QLVYKLHPOKQDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N10O2S/c1-41-18-3-4-22(40-26(27)28)19(11-18)23-21(32-25(39)20-12-31-37-10-2-7-30-24(20)37)15-36(34-23)13-16-14-38(35-33-16)17-5-8-29-9-6-17/h2-4,7,10-12,14-15,17,26,29H,5-6,8-9,13H2,1H3,(H,32,39).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 580.63 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).