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

C25H27ClF2N8O3 — CID 118522633

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522633) has the molecular formula C25H27ClF2N8O3 and a molecular weight of 560.99 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522633
• Molecular Formula: C25H27ClF2N8O3
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.19
• IUPAC Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C25H27ClF2N8O3/c26-15-3-4-19(39-25(27)28)17(13-15)21-18(14-36(32-21)16-5-10-34(11-6-16)8-2-12-37)31-24(38)20-22(29)33-35-9-1-7-30-23(20)35/h1,3-4,7,9,13-14,16,25,37H,2,5-6,8,10-12H2,(H2,29,33)(H,31,38)
• InChIKey: OFBHCLJFUYEAII-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 135.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522633) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(C2CCN(CCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F.

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

The InChIKey is OFBHCLJFUYEAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N8O3/c26-15-3-4-19(39-25(27)28)17(13-15)21-18(14-36(32-21)16-5-10-34(11-6-16)8-2-12-37)31-24(38)20-22(29)33-35-9-1-7-30-23(20)35/h1,3-4,7,9,13-14,16,25,37H,2,5-6,8,10-12H2,(H2,29,33)(H,31,38).

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 560.99 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).