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

C25H21ClF2N8O2 — CID 118522635

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-3-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522635) has the molecular formula C25H21ClF2N8O2 and a molecular weight of 538.95 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-3-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-3-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522635
• Molecular Formula: C25H21ClF2N8O2
• Molecular Weight: 538.95 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-3-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C25H21ClF2N8O2/c26-17-4-5-21(38-25(27)28)18(11-17)22-20(33-24(37)19-14-32-36-9-2-7-31-23(19)36)15-35(34-22)10-8-30-13-16-3-1-6-29-12-16/h1-7,9,11-12,14-15,25,30H,8,10,13H2,(H,33,37)
• InChIKey: QFWUMTOXALGEDY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 111.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.95
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-3-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522635) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-3-ylmethylamino)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-(pyridin-3-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-3-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

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

The InChIKey is QFWUMTOXALGEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N8O2/c26-17-4-5-21(38-25(27)28)18(11-17)22-20(33-24(37)19-14-32-36-9-2-7-31-23(19)36)15-35(34-22)10-8-30-13-16-3-1-6-29-12-16/h1-7,9,11-12,14-15,25,30H,8,10,13H2,(H,33,37).

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-3-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 538.95 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(pyridin-3-ylmethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).