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

C29H31F2N9O3S — CID 129178221

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

N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178221) has the molecular formula C29H31F2N9O3S and a molecular weight of 623.69 g/mol. Its IUPAC name is N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129178221
• Molecular Formula: C29H31F2N9O3S
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.22
• IUPAC Name: N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(NCCCC#N)CC3)cc2NC(=O)c2cnn3cccnc23)c1
• InChI: InChI=1S/C29H31F2N9O3S/c1-44-20-5-6-24(43-29(30)31)21(15-20)26-23(36-28(42)22-16-35-40-12-4-11-34-27(22)40)17-39(37-26)18-25(41)38-13-7-19(8-14-38)33-10-3-2-9-32/h4-6,11-12,15-17,19,29,33H,2-3,7-8,10,13-14,18H2,1H3,(H,36,42)
• InChIKey: JLJGETKIIIWTLF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 142.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178221) is N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(NCCCC#N)CC3)cc2NC(=O)c2cnn3cccnc23)c1.

What is the InChIKey of N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JLJGETKIIIWTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N9O3S/c1-44-20-5-6-24(43-29(30)31)21(15-20)26-23(36-28(42)22-16-35-40-12-4-11-34-27(22)40)17-39(37-26)18-25(41)38-13-7-19(8-14-38)33-10-3-2-9-32/h4-6,11-12,15-17,19,29,33H,2-3,7-8,10,13-14,18H2,1H3,(H,36,42).

What are the key properties of N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 623.69 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129178221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).