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

C28H27F4N7O2 — CID 155252919

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C2CCCc3ccccc32)C[C@@H]1F
InChIInChI=1S/C28H27F4N7O2/c1-41-27-18(9-16(11-34-27)23-10-19(28(30,31)32)24-25(33)35-14-36-39(23)24)26(40)37-21-13-38(12-20(21)29)22-8-4-6-15-5-2-3-7-17(15)22/h2-3,5,7,9-11,14,20-22H,4,6,8,12-13H2,1H3,(H,37,40)(H2,33,35,36)/t20-,21+,22?/m0/s1
InChIKeyGTDIZZQIWDXYLC-UGGDCYSXSA-N
MW569.56 g/mol
LogP4.23
Rot. Bonds5

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252919) has the molecular formula C28H27F4N7O2 and a molecular weight of 569.56 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-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155252919
Molecular FormulaC28H27F4N7O2
Molecular Weight569.56 g/mol
Exact Mass569.22
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C2CCCc3ccccc32)C[C@@H]1F
InChIInChI=1S/C28H27F4N7O2/c1-41-27-18(9-16(11-34-27)23-10-19(28(30,31)32)24-25(33)35-14-36-39(23)24)26(40)37-21-13-38(12-20(21)29)22-8-4-6-15-5-2-3-7-17(15)22/h2-3,5,7,9-11,14,20-22H,4,6,8,12-13H2,1H3,(H,37,40)(H2,33,35,36)/t20-,21+,22?/m0/s1
InChIKeyGTDIZZQIWDXYLC-UGGDCYSXSA-N
XLogP4.23
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252919) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C2CCCc3ccccc32)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-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is GTDIZZQIWDXYLC-UGGDCYSXSA-N. The full InChI is InChI=1S/C28H27F4N7O2/c1-41-27-18(9-16(11-34-27)23-10-19(28(30,31)32)24-25(33)35-14-36-39(23)24)26(40)37-21-13-38(12-20(21)29)22-8-4-6-15-5-2-3-7-17(15)22/h2-3,5,7,9-11,14,20-22H,4,6,8,12-13H2,1H3,(H,37,40)(H2,33,35,36)/t20-,21+,22?/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-(1,2,3,4-tetrahydronaphthalen-1-yl)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-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 569.56 g/mol, XLogP of 4.23, 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-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).