5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide

C25H23F2N7O2 — CID 161430162

About 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide

5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide (PubChem CID 161430162) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
• PubChem CID: 161430162
• Molecular Formula: C25H23F2N7O2
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.19
• IUPAC Name: 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
• SMILES: Cc1ncc(-c2cc(C)c3c(N)ncnn23)cc1C(=O)NC1CN(C(=O)c2ccc(F)cc2)C[C@@H]1F
• InChI: InChI=1S/C25H23F2N7O2/c1-13-7-21(34-22(13)23(28)30-12-31-34)16-8-18(14(2)29-9-16)24(35)32-20-11-33(10-19(20)27)25(36)15-3-5-17(26)6-4-15/h3-9,12,19-20H,10-11H2,1-2H3,(H,32,35)(H2,28,30,31)/t19-,20?/m0/s1
• InChIKey: OHWKVXCUMVRPLN-XJDOXCRVSA-N
• XLogP: 2.72
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide?

The IUPAC name of 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide (CID 161430162) is 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide?

The canonical SMILES for 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide is Cc1ncc(-c2cc(C)c3c(N)ncnn23)cc1C(=O)NC1CN(C(=O)c2ccc(F)cc2)C[C@@H]1F.

What is the InChIKey of 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide?

The InChIKey is OHWKVXCUMVRPLN-XJDOXCRVSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-13-7-21(34-22(13)23(28)30-12-31-34)16-8-18(14(2)29-9-16)24(35)32-20-11-33(10-19(20)27)25(36)15-3-5-17(26)6-4-15/h3-9,12,19-20H,10-11H2,1-2H3,(H,32,35)(H2,28,30,31)/t19-,20?/m0/s1.

What are the key properties of 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide?

5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 161430162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).