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

C27H24ClF2N7O2 — CID 118522724

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522724) has the molecular formula C27H24ClF2N7O2 and a molecular weight of 551.99 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522724
• Molecular Formula: C27H24ClF2N7O2
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.16
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)c1ccccc1
• InChI: InChI=1S/C27H24ClF2N7O2/c1-17(18-6-3-2-4-7-18)31-11-13-36-16-22(34-26(38)21-15-33-37-12-5-10-32-25(21)37)24(35-36)20-14-19(28)8-9-23(20)39-27(29)30/h2-10,12,14-17,27,31H,11,13H2,1H3,(H,34,38)/t17-/m0/s1
• InChIKey: SYDLKRKSTQYFIM-KRWDZBQOSA-N
• XLogP: 5.45
• TPSA: 98.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522724) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]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-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)c1ccccc1.

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

The InChIKey is SYDLKRKSTQYFIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24ClF2N7O2/c1-17(18-6-3-2-4-7-18)31-11-13-36-16-22(34-26(38)21-15-33-37-12-5-10-32-25(21)37)24(35-36)20-14-19(28)8-9-23(20)39-27(29)30/h2-10,12,14-17,27,31H,11,13H2,1H3,(H,34,38)/t17-/m0/s1.

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 551.99 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).