N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H32F2N8O3 — CID 164993275

About N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164993275) has the molecular formula C32H32F2N8O3 and a molecular weight of 614.66 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 164993275
• Molecular Formula: C32H32F2N8O3
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.26
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=C(c1cccc(Oc2ccc(OC(F)F)c(-c3nn(C)cc3NC(=O)c3cnn4cccnc34)c2)c1)N1CC[C@@H](N(C)C)C1
• InChI: InChI=1S/C32H32F2N8O3/c1-20(41-14-11-22(18-41)39(2)3)21-7-5-8-23(15-21)44-24-9-10-28(45-32(33)34)25(16-24)29-27(19-40(4)38-29)37-31(43)26-17-36-42-13-6-12-35-30(26)42/h5-10,12-13,15-17,19,22,32H,1,11,14,18H2,2-4H3,(H,37,43)/t22-/m1/s1
• InChIKey: ZQRBYFUXDOQFGI-JOCHJYFZSA-N
• XLogP: 5.38
• TPSA: 102.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164993275) is N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C(c1cccc(Oc2ccc(OC(F)F)c(-c3nn(C)cc3NC(=O)c3cnn4cccnc34)c2)c1)N1CC[C@@H](N(C)C)C1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZQRBYFUXDOQFGI-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H32F2N8O3/c1-20(41-14-11-22(18-41)39(2)3)21-7-5-8-23(15-21)44-24-9-10-28(45-32(33)34)25(16-24)29-27(19-40(4)38-29)37-31(43)26-17-36-42-13-6-12-35-30(26)42/h5-10,12-13,15-17,19,22,32H,1,11,14,18H2,2-4H3,(H,37,43)/t22-/m1/s1.

What are the key properties of N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 614.66 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-[3-[1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethenyl]phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164993275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).