2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H40FN7 — CID 145236110

IUPAC2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC.CCCCC1CCCCN1.CCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C18H15FN6.C9H19N.C2H6/c1-2-12-7-10-25-16(12)18(22-14-6-9-20-11-13(14)19)23-17(24-25)15-5-3-4-8-21-15;1-2-3-6-9-7-4-5-8-10-9;1-2/h3-11H,2H2,1H3,(H,20,22,23,24);9-10H,2-8H2,1H3;1-2H3
InChIKeyRMCRCKYRSBZKIL-UHFFFAOYSA-N
MW505.69 g/mol
LogP6.98
Rot. Bonds7

About 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 145236110) has the molecular formula C29H40FN7 and a molecular weight of 505.69 g/mol. Its IUPAC name is 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID145236110
Molecular FormulaC29H40FN7
Molecular Weight505.69 g/mol
Exact Mass505.33
IUPAC Name2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC.CCCCC1CCCCN1.CCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C18H15FN6.C9H19N.C2H6/c1-2-12-7-10-25-16(12)18(22-14-6-9-20-11-13(14)19)23-17(24-25)15-5-3-4-8-21-15;1-2-3-6-9-7-4-5-8-10-9;1-2/h3-11H,2H2,1H3,(H,20,22,23,24);9-10H,2-8H2,1H3;1-2H3
InChIKeyRMCRCKYRSBZKIL-UHFFFAOYSA-N
XLogP6.98
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 145236110) is 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is CC.CCCCC1CCCCN1.CCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12.
What is the InChIKey of 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RMCRCKYRSBZKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6.C9H19N.C2H6/c1-2-12-7-10-25-16(12)18(22-14-6-9-20-11-13(14)19)23-17(24-25)15-5-3-4-8-21-15;1-2-3-6-9-7-4-5-8-10-9;1-2/h3-11H,2H2,1H3,(H,20,22,23,24);9-10H,2-8H2,1H3;1-2H3.
What are the key properties of 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 505.69 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylpiperidine;ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 145236110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).