4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C30H27FN6O2 — CID 59853632

About 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 59853632) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 59853632
• Molecular Formula: C30H27FN6O2
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.22
• IUPAC Name: 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc(F)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
• InChI: InChI=1S/C30H27FN6O2/c1-18-12-13-24(35-29(38)22-10-7-11-23(31)14-22)15-26(18)36-28-27-19(2)25(16-37(27)33-17-32-28)30(39)34-20(3)21-8-5-4-6-9-21/h4-17,20H,1-3H3,(H,34,39)(H,35,38)(H,32,33,36)/t20-/m0/s1
• InChIKey: LSOYBWWYKDQDOO-FQEVSTJZSA-N
• XLogP: 5.97
• TPSA: 100.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 59853632) is 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(F)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12.

What is the InChIKey of 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is LSOYBWWYKDQDOO-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H27FN6O2/c1-18-12-13-24(35-29(38)22-10-7-11-23(31)14-22)15-26(18)36-28-27-19(2)25(16-37(27)33-17-32-28)30(39)34-20(3)21-8-5-4-6-9-21/h4-17,20H,1-3H3,(H,34,39)(H,35,38)(H,32,33,36)/t20-/m0/s1.

What are the key properties of 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-fluorobenzoyl)amino]-2-methylanilino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 59853632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).