1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine

C22H23F6N5 — CID 171852103

IUPAC1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCC(C)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3cccn23)C1
InChIInChI=1S/C22H23F6N5/c1-13(2)32-9-3-5-15(12-32)29-20-31-30-19(18-6-4-10-33(18)20)16-8-7-14(21(23,24)25)11-17(16)22(26,27)28/h4,6-8,10-11,13,15H,3,5,9,12H2,1-2H3,(H,29,31)/t15-/m1/s1
InChIKeyIDMBQXMDCUHTBZ-OAHLLOKOSA-N
MW471.45 g/mol
LogP5.72
Rot. Bonds4

About 1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine

1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 171852103) 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-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID171852103
Molecular FormulaC22H23F6N5
Molecular Weight471.45 g/mol
Exact Mass471.19
IUPAC Name1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCC(C)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3cccn23)C1
InChIInChI=1S/C22H23F6N5/c1-13(2)32-9-3-5-15(12-32)29-20-31-30-19(18-6-4-10-33(18)20)16-8-7-14(21(23,24)25)11-17(16)22(26,27)28/h4,6-8,10-11,13,15H,3,5,9,12H2,1-2H3,(H,29,31)/t15-/m1/s1
InChIKeyIDMBQXMDCUHTBZ-OAHLLOKOSA-N
XLogP5.72
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 ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 175599259
2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol
CID 176769485
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852361
2-[4-[[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852562
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852271
2-[(3R)-3-[[1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
CID 171852733
1-[2,4-bis(trifluoromethyl)phenyl]-N-(1-ethylpiperidin-3-yl)-7-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 170139555
2-[4-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852464
1-[2,4-bis(trifluoromethyl)phenyl]-N-cyclohexylimidazo[1,5-d][1,2,4]triazin-4-amine
CID 169153953
cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
CID 176769700
1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153996
1-[2,4-bis(trifluoromethyl)phenyl]-N-(oxan-4-yl)imidazo[1,5-d][1,2,4]triazin-4-amine
CID 169153892

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 171852103) is 1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is CC(C)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c3cccn23)C1.
What is the InChIKey of 1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is IDMBQXMDCUHTBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23F6N5/c1-13(2)32-9-3-5-15(12-32)29-20-31-30-19(18-6-4-10-33(18)20)16-8-7-14(21(23,24)25)11-17(16)22(26,27)28/h4,6-8,10-11,13,15H,3,5,9,12H2,1-2H3,(H,29,31)/t15-/m1/s1.
What are the key properties of 1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 471.45 g/mol, XLogP of 5.72, 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-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 171852103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).