2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide

C46H43F3N14O3 — CID 165410746

About 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide

2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 165410746) has the molecular formula C46H43F3N14O3 and a molecular weight of 896.94 g/mol. Its IUPAC name is 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide
• PubChem CID: 165410746
• Molecular Formula: C46H43F3N14O3
• Molecular Weight: 896.94 g/mol
• Exact Mass: 896.36
• IUPAC Name: 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide
• SMILES: CCn1nc(-c2cccc(N3Cc4c(cccc4C(F)(F)F)C3OC)c2)c(-c2nncn2C)c1-c1cc(NC(=O)c2cc(=O)n(C)c(C3CC3)n2)cc(-c2c(-c3nncn3C)cnn2C)c1
• InChI: InChI=1S/C46H43F3N14O3/c1-7-63-40(37(43-56-51-24-59(43)3)38(57-63)26-10-8-11-30(19-26)62-22-33-31(45(62)66-6)12-9-13-34(33)46(47,48)49)28-16-27(39-32(21-52-61(39)5)42-55-50-23-58(42)2)17-29(18-28)53-44(65)35-20-36(64)60(4)41(54-35)25-14-15-25/h8-13,16-21,23-25,45H,7,14-15,22H2,1-6H3,(H,53,65)
• InChIKey: OVEMOYQDZGDQRZ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 173.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.94
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide (CID 165410746) is 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide is CCn1nc(-c2cccc(N3Cc4c(cccc4C(F)(F)F)C3OC)c2)c(-c2nncn2C)c1-c1cc(NC(=O)c2cc(=O)n(C)c(C3CC3)n2)cc(-c2c(-c3nncn3C)cnn2C)c1.

What is the InChIKey of 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide?

The InChIKey is OVEMOYQDZGDQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43F3N14O3/c1-7-63-40(37(43-56-51-24-59(43)3)38(57-63)26-10-8-11-30(19-26)62-22-33-31(45(62)66-6)12-9-13-34(33)46(47,48)49)28-16-27(39-32(21-52-61(39)5)42-55-50-23-58(42)2)17-29(18-28)53-44(65)35-20-36(64)60(4)41(54-35)25-14-15-25/h8-13,16-21,23-25,45H,7,14-15,22H2,1-6H3,(H,53,65).

What are the key properties of 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide?

2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 896.94 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[3-[1-ethyl-3-[3-[1-methoxy-4-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-5-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 165410746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).