5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C25H22F5N7O4S — CID 155252185

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1F
InChIInChI=1S/C25H22F5N7O4S/c1-41-24-16(6-14(8-32-24)20-7-17(25(28,29)30)21-22(31)33-12-34-37(20)21)23(38)35-19-10-36(9-18(19)27)42(39,40)11-13-2-4-15(26)5-3-13/h2-8,12,18-19H,9-11H2,1H3,(H,35,38)(H2,31,33,34)/t18-,19+/m0/s1
InChIKeyKFVWQAIJCMRAJY-RBUKOAKNSA-N
MW611.55 g/mol
LogP2.82
Rot. Bonds7

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252185) has the molecular formula C25H22F5N7O4S and a molecular weight of 611.55 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155252185
Molecular FormulaC25H22F5N7O4S
Molecular Weight611.55 g/mol
Exact Mass611.14
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1F
InChIInChI=1S/C25H22F5N7O4S/c1-41-24-16(6-14(8-32-24)20-7-17(25(28,29)30)21-22(31)33-12-34-37(20)21)23(38)35-19-10-36(9-18(19)27)42(39,40)11-13-2-4-15(26)5-3-13/h2-8,12,18-19H,9-11H2,1H3,(H,35,38)(H2,31,33,34)/t18-,19+/m0/s1
InChIKeyKFVWQAIJCMRAJY-RBUKOAKNSA-N
XLogP2.82
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252185) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(S(=O)(=O)Cc2ccc(F)cc2)C[C@@H]1F.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is KFVWQAIJCMRAJY-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H22F5N7O4S/c1-41-24-16(6-14(8-32-24)20-7-17(25(28,29)30)21-22(31)33-12-34-37(20)21)23(38)35-19-10-36(9-18(19)27)42(39,40)11-13-2-4-15(26)5-3-13/h2-8,12,18-19H,9-11H2,1H3,(H,35,38)(H2,31,33,34)/t18-,19+/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 611.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).