1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine

C20H20F5N5O — CID 171852361

IUPAC1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c3cccn23)C1
InChIInChI=1S/C20H20F5N5O/c1-29-8-2-4-13(11-29)26-19-28-27-17(15-5-3-9-30(15)19)14-7-6-12(20(23,24)25)10-16(14)31-18(21)22/h3,5-7,9-10,13,18H,2,4,8,11H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyVWTWKCDPTNKZOY-CYBMUJFWSA-N
MW441.40 g/mol
LogP4.52
Rot. Bonds5

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

1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 171852361) has the molecular formula C20H20F5N5O and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID171852361
Molecular FormulaC20H20F5N5O
Molecular Weight441.40 g/mol
Exact Mass441.16
IUPAC Name1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c3cccn23)C1
InChIInChI=1S/C20H20F5N5O/c1-29-8-2-4-13(11-29)26-19-28-27-17(15-5-3-9-30(15)19)14-7-6-12(20(23,24)25)10-16(14)31-18(21)22/h3,5-7,9-10,13,18H,2,4,8,11H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyVWTWKCDPTNKZOY-CYBMUJFWSA-N
XLogP4.52
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852788
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]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid
CID 175599265
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-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 176769761
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
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
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
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
1-(2-cyclopropyl-4-methoxyphenyl)-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169154103
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
1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852643

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 171852361) is 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c3cccn23)C1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is VWTWKCDPTNKZOY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F5N5O/c1-29-8-2-4-13(11-29)26-19-28-27-17(15-5-3-9-30(15)19)14-7-6-12(20(23,24)25)10-16(14)31-18(21)22/h3,5-7,9-10,13,18H,2,4,8,11H2,1H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 441.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 171852361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).