N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H33ClF2N8O3 — CID 118522544

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522544) has the molecular formula C29H33ClF2N8O3 and a molecular weight of 615.09 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522544
• Molecular Formula: C29H33ClF2N8O3
• Molecular Weight: 615.09 g/mol
• Exact Mass: 614.23
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(C2CCN(CCCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C29H33ClF2N8O3/c30-20-3-4-25(43-29(31)32)22(17-20)26-24(35-28(41)23-18-34-39-10-1-7-33-27(23)39)19-40(36-26)21-5-11-37(12-6-21)8-2-9-38-13-15-42-16-14-38/h1,3-4,7,10,17-19,21,29H,2,5-6,8-9,11-16H2,(H,35,41)
• InChIKey: MXDWKVDBXGIQNR-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 102.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.09
LogP ≤ 5	4.46
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-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522544) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCN(CCCN3CCOCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is MXDWKVDBXGIQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N8O3/c30-20-3-4-25(43-29(31)32)22(17-20)26-24(35-28(41)23-18-34-39-10-1-7-33-27(23)39)19-40(36-26)21-5-11-37(12-6-21)8-2-9-38-13-15-42-16-14-38/h1,3-4,7,10,17-19,21,29H,2,5-6,8-9,11-16H2,(H,35,41).

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 615.09 g/mol, XLogP of 4.46, 10 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-[1-(3-morpholin-4-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).