1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine

C22H23F6N5 — CID 170139555

IUPAC1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3cc(C)cn23)C1
InChIInChI=1S/C22H23F6N5/c1-3-32-8-4-5-15(12-32)29-20-31-30-19(18-9-13(2)11-33(18)20)16-7-6-14(21(23,24)25)10-17(16)22(26,27)28/h6-7,9-11,15H,3-5,8,12H2,1-2H3,(H,29,31)
InChIKeyRTIGWPZUOFYEBX-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.64
Rot. Bonds4

About 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine

1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 170139555) has the molecular formula C22H23F6N5 and a molecular weight of 471.45 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID170139555
Molecular FormulaC22H23F6N5
Molecular Weight471.45 g/mol
Exact Mass471.19
IUPAC Name1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3cc(C)cn23)C1
InChIInChI=1S/C22H23F6N5/c1-3-32-8-4-5-15(12-32)29-20-31-30-19(18-9-13(2)11-33(18)20)16-7-6-14(21(23,24)25)10-17(16)22(26,27)28/h6-7,9-11,15H,3-5,8,12H2,1-2H3,(H,29,31)
InChIKeyRTIGWPZUOFYEBX-UHFFFAOYSA-N
XLogP5.64
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tegobuvir
CID 23649154
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70984064
Pyrazolo[1,5-b]pyridazine deriv. 92
CID 6539434
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70981821
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70982089
N-(4-((3S,5R)-3-Amino-5-methylpiperidin-1-yl)pyridin-3-yl)-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70982568
N-[4-[(3S,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983036
N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983181
N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007226
N-[4-[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007294
N-[4-[(2R,3S)-3-amino-2-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007298
N-[4-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007340

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 170139555) is 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine is CCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3cc(C)cn23)C1.
What is the InChIKey of 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is RTIGWPZUOFYEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5/c1-3-32-8-4-5-15(12-32)29-20-31-30-19(18-9-13(2)11-33(18)20)16-7-6-14(21(23,24)25)10-17(16)22(26,27)28/h6-7,9-11,15H,3-5,8,12H2,1-2H3,(H,29,31).
What are the key properties of 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine?
1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 471.45 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 170139555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).