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

C28H30F2N10O2S — CID 129164810

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

N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164810) has the molecular formula C28H30F2N10O2S and a molecular weight of 608.68 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129164810
• Molecular Formula: C28H30F2N10O2S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.22
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)Sc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCNCC4)nn3)cc2NC(=O)c2cnn3cccnc23)c1
• InChI: InChI=1S/C28H30F2N10O2S/c1-17(2)43-20-4-5-24(42-28(29)30)21(12-20)25-23(34-27(41)22-13-33-39-11-3-8-32-26(22)39)16-38(36-25)14-18-15-40(37-35-18)19-6-9-31-10-7-19/h3-5,8,11-13,15-17,19,28,31H,6-7,9-10,14H2,1-2H3,(H,34,41)
• InChIKey: LENOPYCNIUUKBM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-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-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164810) is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-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-propan-2-ylsulfanylphenyl]-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-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(OC(F)F)c(-c2nn(Cc3cn(C4CCNCC4)nn3)cc2NC(=O)c2cnn3cccnc23)c1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is LENOPYCNIUUKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N10O2S/c1-17(2)43-20-4-5-24(42-28(29)30)21(12-20)25-23(34-27(41)22-13-33-39-11-3-8-32-26(22)39)16-38(36-25)14-18-15-40(37-35-18)19-6-9-31-10-7-19/h3-5,8,11-13,15-17,19,28,31H,6-7,9-10,14H2,1-2H3,(H,34,41).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 608.68 g/mol, XLogP of 4.51, 10 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-propan-2-ylsulfanylphenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).