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

C29H29F4N7O2 — CID 155252908

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-methyl-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(C2CCC(C)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C29H29F4N7O2/c1-15-7-8-23(18-6-4-3-5-17(15)18)39-12-21(30)22(13-39)38-27(41)19-9-16(11-35-28(19)42-2)24-10-20(29(31,32)33)25-26(34)36-14-37-40(24)25/h3-6,9-11,14-15,21-23H,7-8,12-13H2,1-2H3,(H,38,41)(H2,34,36,37)/t15?,21-,22+,23?/m0/s1
InChIKeyPRWRSUPBMBJGMI-MVXTZGPJSA-N
MW583.59 g/mol
LogP4.79
Rot. Bonds5

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-methyl-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-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252908) has the molecular formula C29H29F4N7O2 and a molecular weight of 583.59 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-methyl-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-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155252908
Molecular FormulaC29H29F4N7O2
Molecular Weight583.59 g/mol
Exact Mass583.23
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-methyl-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(C2CCC(C)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C29H29F4N7O2/c1-15-7-8-23(18-6-4-3-5-17(15)18)39-12-21(30)22(13-39)38-27(41)19-9-16(11-35-28(19)42-2)24-10-20(29(31,32)33)25-26(34)36-14-37-40(24)25/h3-6,9-11,14-15,21-23H,7-8,12-13H2,1-2H3,(H,38,41)(H2,34,36,37)/t15?,21-,22+,23?/m0/s1
InChIKeyPRWRSUPBMBJGMI-MVXTZGPJSA-N
XLogP4.79
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 54.79
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-(4-methyl-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-(4-methyl-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-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252908) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-methyl-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-(4-methyl-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-(4-methyl-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(C2CCC(C)c3ccccc32)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-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is PRWRSUPBMBJGMI-MVXTZGPJSA-N. The full InChI is InChI=1S/C29H29F4N7O2/c1-15-7-8-23(18-6-4-3-5-17(15)18)39-12-21(30)22(13-39)38-27(41)19-9-16(11-35-28(19)42-2)24-10-20(29(31,32)33)25-26(34)36-14-37-40(24)25/h3-6,9-11,14-15,21-23H,7-8,12-13H2,1-2H3,(H,38,41)(H2,34,36,37)/t15?,21-,22+,23?/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-methyl-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-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 583.59 g/mol, XLogP of 4.79, 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-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).