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

C27H28F3N7O2 — CID 139348980

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCN1CCCC(c2ccccc2)C1
InChIInChI=1S/C27H28F3N7O2/c1-39-26-20(25(38)32-9-11-36-10-5-8-18(15-36)17-6-3-2-4-7-17)12-19(14-33-26)22-13-21(27(28,29)30)23-24(31)34-16-35-37(22)23/h2-4,6-7,12-14,16,18H,5,8-11,15H2,1H3,(H,32,38)(H2,31,34,35)
InChIKeyOEOMQUHKUKFHFH-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.01
Rot. Bonds7

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide (PubChem CID 139348980) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
PubChem CID139348980
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCN1CCCC(c2ccccc2)C1
InChIInChI=1S/C27H28F3N7O2/c1-39-26-20(25(38)32-9-11-36-10-5-8-18(15-36)17-6-3-2-4-7-17)12-19(14-33-26)22-13-21(27(28,29)30)23-24(31)34-16-35-37(22)23/h2-4,6-7,12-14,16,18H,5,8-11,15H2,1H3,(H,32,38)(H2,31,34,35)
InChIKeyOEOMQUHKUKFHFH-UHFFFAOYSA-N
XLogP4.01
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.01
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-methoxy-N-[2-(3-phenylpiperidin-1-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-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide (CID 139348980) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-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-methoxy-N-[2-(3-phenylpiperidin-1-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-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCN1CCCC(c2ccccc2)C1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is OEOMQUHKUKFHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-39-26-20(25(38)32-9-11-36-10-5-8-18(15-36)17-6-3-2-4-7-17)12-19(14-33-26)22-13-21(27(28,29)30)23-24(31)34-16-35-37(22)23/h2-4,6-7,12-14,16,18H,5,8-11,15H2,1H3,(H,32,38)(H2,31,34,35).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 4.01, 7 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-methoxy-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 139348980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).