5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide

C26H26F3N7O2 — CID 139349050

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCN1CCOC(c2ccccc2)C1
InChIInChI=1S/C26H26F3N7O2/c1-16-19(25(37)31-7-8-35-9-10-38-22(14-35)17-5-3-2-4-6-17)11-18(13-32-16)21-12-20(26(27,28)29)23-24(30)33-15-34-36(21)23/h2-6,11-13,15,22H,7-10,14H2,1H3,(H,31,37)(H2,30,33,34)
InChIKeyQUYDNSASLUZXJX-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.50
Rot. Bonds6

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide (PubChem CID 139349050) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide
PubChem CID139349050
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCN1CCOC(c2ccccc2)C1
InChIInChI=1S/C26H26F3N7O2/c1-16-19(25(37)31-7-8-35-9-10-38-22(14-35)17-5-3-2-4-6-17)11-18(13-32-16)21-12-20(26(27,28)29)23-24(30)33-15-34-36(21)23/h2-6,11-13,15,22H,7-10,14H2,1H3,(H,31,37)(H2,30,33,34)
InChIKeyQUYDNSASLUZXJX-UHFFFAOYSA-N
XLogP3.50
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide (CID 139349050) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCN1CCOC(c2ccccc2)C1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is QUYDNSASLUZXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-16-19(25(37)31-7-8-35-9-10-38-22(14-35)17-5-3-2-4-6-17)11-18(13-32-16)21-12-20(26(27,28)29)23-24(30)33-15-34-36(21)23/h2-6,11-13,15,22H,7-10,14H2,1H3,(H,31,37)(H2,30,33,34).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 3.50, 6 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]-2-methyl-N-[2-(2-phenylmorpholin-4-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 139349050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).