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

C22H20ClF2N7O3 — CID 118522529

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522529) has the molecular formula C22H20ClF2N7O3 and a molecular weight of 503.90 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522529
• Molecular Formula: C22H20ClF2N7O3
• Molecular Weight: 503.90 g/mol
• Exact Mass: 503.13
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn([C@@H]2CCNC[C@H]2O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C22H20ClF2N7O3/c23-12-2-3-18(35-22(24)25)13(8-12)19-15(11-32(30-19)16-4-6-26-10-17(16)33)29-21(34)14-9-28-31-7-1-5-27-20(14)31/h1-3,5,7-9,11,16-17,22,26,33H,4,6,10H2,(H,29,34)/t16-,17-/m1/s1
• InChIKey: FKUHTTUBEZQRLI-IAGOWNOFSA-N
• XLogP: 3.00
• TPSA: 118.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.90
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522529) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-3-hydroxypiperidin-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-[(3R,4R)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

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

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

The InChIKey is FKUHTTUBEZQRLI-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H20ClF2N7O3/c23-12-2-3-18(35-22(24)25)13(8-12)19-15(11-32(30-19)16-4-6-26-10-17(16)33)29-21(34)14-9-28-31-7-1-5-27-20(14)31/h1-3,5,7-9,11,16-17,22,26,33H,4,6,10H2,(H,29,34)/t16-,17-/m1/s1.

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(3R,4R)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 503.90 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 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-[(3R,4R)-3-hydroxypiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).