N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide

C35H29F3N8O2 — CID 11331224

About N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11331224) has the molecular formula C35H29F3N8O2 and a molecular weight of 650.67 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 11331224
• Molecular Formula: C35H29F3N8O2
• Molecular Weight: 650.67 g/mol
• Exact Mass: 650.24
• IUPAC Name: N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: C=C(C)c1cccc(Nc2ncnc3c2ccn3C(=O)Nc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c1
• InChI: InChI=1S/C35H29F3N8O2/c1-20(2)23-6-5-7-26(13-23)42-31-29-10-11-46(32(29)40-18-39-31)34(48)44-30-16-27(9-8-21(30)3)43-33(47)24-12-25(35(36,37)38)15-28(14-24)45-17-22(4)41-19-45/h5-19H,1H2,2-4H3,(H,43,47)(H,44,48)(H,39,40,42)
• InChIKey: LYZOGIUMCBXHNA-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11331224) is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide is C=C(C)c1cccc(Nc2ncnc3c2ccn3C(=O)Nc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c1.

What is the InChIKey of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is LYZOGIUMCBXHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N8O2/c1-20(2)23-6-5-7-26(13-23)42-31-29-10-11-46(32(29)40-18-39-31)34(48)44-30-16-27(9-8-21(30)3)43-33(47)24-12-25(35(36,37)38)15-28(14-24)45-17-22(4)41-19-45/h5-19H,1H2,2-4H3,(H,43,47)(H,44,48)(H,39,40,42).

What are the key properties of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide?

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 650.67 g/mol, XLogP of 8.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-prop-1-en-2-ylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11331224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).