[1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H20F3N5O — CID 172835235

IUPAC[1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCc1cccnc1Cn1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H20F3N5O/c1-2-14-6-4-9-25-17(14)13-29-19-8-10-28(12-18(19)26-27-29)20(30)15-5-3-7-16(11-15)21(22,23)24/h3-7,9,11H,2,8,10,12-13H2,1H3
InChIKeyWBEUOUFAAVBAQE-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.50
Rot. Bonds4

About [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

[1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 172835235) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID172835235
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name[1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCc1cccnc1Cn1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H20F3N5O/c1-2-14-6-4-9-25-17(14)13-29-19-8-10-28(12-18(19)26-27-29)20(30)15-5-3-7-16(11-15)21(22,23)24/h3-7,9,11H,2,8,10,12-13H2,1H3
InChIKeyWBEUOUFAAVBAQE-UHFFFAOYSA-N
XLogP3.50
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dichlorophenyl)-[1-[(3-fluoro-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 172817070
(3-ethyl-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methanone
CID 82730577
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 7347657
1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid
CID 138472077
ethyl N-[5-[3-(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527885
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42855700
(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 71040399
[4-(triazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121151178
[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 47524815
[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30857653

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 172835235) is [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is CCc1cccnc1Cn1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is WBEUOUFAAVBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-2-14-6-4-9-25-17(14)13-29-19-8-10-28(12-18(19)26-27-29)20(30)15-5-3-7-16(11-15)21(22,23)24/h3-7,9,11H,2,8,10,12-13H2,1H3.
What are the key properties of [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
[1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 415.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethyl-2-pyridinyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 172835235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).