5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide

C25H20F5N7O2 — CID 155251696

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ncccc2F)C[C@@H]1F
InChIInChI=1S/C25H20F5N7O2/c1-12-4-5-13(19-8-15(25(28,29)30)21-22(31)33-11-34-37(19)21)7-14(12)23(38)35-18-10-36(9-17(18)27)24(39)20-16(26)3-2-6-32-20/h2-8,11,17-18H,9-10H2,1H3,(H,35,38)(H2,31,33,34)/t17-,18+/m0/s1
InChIKeyIZVUPERPNPGLPV-ZWKOTPCHSA-N
MW545.47 g/mol
LogP3.43
Rot. Bonds4

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155251696) has the molecular formula C25H20F5N7O2 and a molecular weight of 545.47 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-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155251696
Molecular FormulaC25H20F5N7O2
Molecular Weight545.47 g/mol
Exact Mass545.16
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ncccc2F)C[C@@H]1F
InChIInChI=1S/C25H20F5N7O2/c1-12-4-5-13(19-8-15(25(28,29)30)21-22(31)33-11-34-37(19)21)7-14(12)23(38)35-18-10-36(9-17(18)27)24(39)20-16(26)3-2-6-32-20/h2-8,11,17-18H,9-10H2,1H3,(H,35,38)(H2,31,33,34)/t17-,18+/m0/s1
InChIKeyIZVUPERPNPGLPV-ZWKOTPCHSA-N
XLogP3.43
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
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-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 155251696) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide.
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-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
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-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ncccc2F)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-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is IZVUPERPNPGLPV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H20F5N7O2/c1-12-4-5-13(19-8-15(25(28,29)30)21-22(31)33-11-34-37(19)21)7-14(12)23(38)35-18-10-36(9-17(18)27)24(39)20-16(26)3-2-6-32-20/h2-8,11,17-18H,9-10H2,1H3,(H,35,38)(H2,31,33,34)/t17-,18+/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-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 545.47 g/mol, XLogP of 3.43, 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-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155251696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).