N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H29ClF2N8O3S — CID 118522713

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522713) has the molecular formula C28H29ClF2N8O3S and a molecular weight of 631.11 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522713
• Molecular Formula: C28H29ClF2N8O3S
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.17
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CC(=O)N2CCC(N3CCSCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C28H29ClF2N8O3S/c29-18-2-3-23(42-28(30)31)20(14-18)25-22(34-27(41)21-15-33-39-7-1-6-32-26(21)39)16-38(35-25)17-24(40)37-8-4-19(5-9-37)36-10-12-43-13-11-36/h1-3,6-7,14-16,19,28H,4-5,8-13,17H2,(H,34,41)
• InChIKey: DTCVXURXNRUMJG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.11
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522713) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCC(N3CCSCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DTCVXURXNRUMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N8O3S/c29-18-2-3-23(42-28(30)31)20(14-18)25-22(34-27(41)21-15-33-39-7-1-6-32-26(21)39)16-38(35-25)17-24(40)37-8-4-19(5-9-37)36-10-12-43-13-11-36/h1-3,6-7,14-16,19,28H,4-5,8-13,17H2,(H,34,41).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 631.11 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).