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

C30H34F2N8O5S — CID 129178181

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

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178181) has the molecular formula C30H34F2N8O5S and a molecular weight of 656.72 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129178181
• Molecular Formula: C30H34F2N8O5S
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.23
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCO[C@@H](CO)C4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
• InChI: InChI=1S/C30H34F2N8O5S/c1-46-21-3-4-25(45-30(31)32)22(13-21)27-24(35-29(43)23-14-34-40-8-2-7-33-28(23)40)16-39(36-27)17-26(42)37-9-5-19(6-10-37)38-11-12-44-20(15-38)18-41/h2-4,7-8,13-14,16,19-20,30,41H,5-6,9-12,15,17-18H2,1H3,(H,35,43)/t20-/m1/s1
• InChIKey: IPJYIIQRRCQJIZ-HXUWFJFHSA-N
• XLogP: 2.85
• TPSA: 139.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178181) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCO[C@@H](CO)C4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.

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

The InChIKey is IPJYIIQRRCQJIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H34F2N8O5S/c1-46-21-3-4-25(45-30(31)32)22(13-21)27-24(35-29(43)23-14-34-40-8-2-7-33-28(23)40)16-39(36-27)17-26(42)37-9-5-19(6-10-37)38-11-12-44-20(15-38)18-41/h2-4,7-8,13-14,16,19-20,30,41H,5-6,9-12,15,17-18H2,1H3,(H,35,43)/t20-/m1/s1.

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

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 656.72 g/mol, XLogP of 2.85, 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-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129178181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).