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

C25H29F2N7O3 — CID 159975998

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

5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 159975998) has the molecular formula C25H29F2N7O3 and a molecular weight of 513.55 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-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-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-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 159975998
• Molecular Formula: C25H29F2N7O3
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.23
• IUPAC Name: 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2cc(C)c3c(N)ncnn23)cc1C(=O)NC1CN(C(=O)C2CCC(F)CC2)C[C@@H]1F
• InChI: InChI=1S/C25H29F2N7O3/c1-13-7-20(34-21(13)22(28)30-12-31-34)15-8-17(24(37-2)29-9-15)23(35)32-19-11-33(10-18(19)27)25(36)14-3-5-16(26)6-4-14/h7-9,12,14,16,18-19H,3-6,10-11H2,1-2H3,(H,32,35)(H2,28,30,31)/t14?,16?,18-,19?/m0/s1
• InChIKey: OFDVSBKKOYSLHL-HMXDHZLPSA-N
• XLogP: 2.50
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-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-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 159975998) is 5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-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-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-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-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-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-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

The InChIKey is OFDVSBKKOYSLHL-HMXDHZLPSA-N. The full InChI is InChI=1S/C25H29F2N7O3/c1-13-7-20(34-21(13)22(28)30-12-31-34)15-8-17(24(37-2)29-9-15)23(35)32-19-11-33(10-18(19)27)25(36)14-3-5-16(26)6-4-14/h7-9,12,14,16,18-19H,3-6,10-11H2,1-2H3,(H,32,35)(H2,28,30,31)/t14?,16?,18-,19?/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-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?

5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 159975998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).