5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide

C24H22ClF3N6O2 — CID 155251644

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide
SMILESCO[C@@H](CCNC(=O)c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cnc1C)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N6O2/c1-13-17(23(35)30-8-7-20(36-2)14-3-5-16(25)6-4-14)9-15(11-31-13)19-10-18(24(26,27)28)21-22(29)32-12-33-34(19)21/h3-6,9-12,20H,7-8H2,1-2H3,(H,30,35)(H2,29,32,33)/t20-/m0/s1
InChIKeyXYMDHCLLGGGXKR-FQEVSTJZSA-N
MW518.93 g/mol
LogP4.86
Rot. Bonds7

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide (PubChem CID 155251644) has the molecular formula C24H22ClF3N6O2 and a molecular weight of 518.93 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide
PubChem CID155251644
Molecular FormulaC24H22ClF3N6O2
Molecular Weight518.93 g/mol
Exact Mass518.14
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide
SMILESCO[C@@H](CCNC(=O)c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cnc1C)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClF3N6O2/c1-13-17(23(35)30-8-7-20(36-2)14-3-5-16(25)6-4-14)9-15(11-31-13)19-10-18(24(26,27)28)21-22(29)32-12-33-34(19)21/h3-6,9-12,20H,7-8H2,1-2H3,(H,30,35)(H2,29,32,33)/t20-/m0/s1
InChIKeyXYMDHCLLGGGXKR-FQEVSTJZSA-N
XLogP4.86
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.93
LogP ≤ 54.86
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-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide (CID 155251644) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide is CO[C@@H](CCNC(=O)c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cnc1C)c1ccc(Cl)cc1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide?
The InChIKey is XYMDHCLLGGGXKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22ClF3N6O2/c1-13-17(23(35)30-8-7-20(36-2)14-3-5-16(25)6-4-14)9-15(11-31-13)19-10-18(24(26,27)28)21-22(29)32-12-33-34(19)21/h3-6,9-12,20H,7-8H2,1-2H3,(H,30,35)(H2,29,32,33)/t20-/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide has a molecular weight of 518.93 g/mol, XLogP of 4.86, 7 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-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155251644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).