N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H26ClF2N9O4 — CID 146201458

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146201458) has the molecular formula C27H26ClF2N9O4 and a molecular weight of 614.01 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-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-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146201458
• Molecular Formula: C27H26ClF2N9O4
• Molecular Weight: 614.01 g/mol
• Exact Mass: 613.18
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CC(O)N2CCN(Cc3ncco3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C27H26ClF2N9O4/c28-17-2-3-21(43-27(29)30)18(12-17)24-20(34-26(41)19-13-33-39-6-1-4-32-25(19)39)14-38(35-24)16-23(40)37-9-7-36(8-10-37)15-22-31-5-11-42-22/h1-6,11-14,23,27,40H,7-10,15-16H2,(H,34,41)
• InChIKey: USUFVSDSOXBGRT-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.01
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-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-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146201458) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-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-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-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-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(O)N2CCN(Cc3ncco3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

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

The InChIKey is USUFVSDSOXBGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N9O4/c28-17-2-3-21(43-27(29)30)18(12-17)24-20(34-26(41)19-13-33-39-6-1-4-32-25(19)39)14-38(35-24)16-23(40)37-9-7-36(8-10-37)15-22-31-5-11-42-22/h1-6,11-14,23,27,40H,7-10,15-16H2,(H,34,41).

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 614.01 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-hydroxy-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146201458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).