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

C20H17F4N5O — CID 90459860

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1cccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2F)[C@H]3C)n1
InChIInChI=1S/C20H17F4N5O/c1-11-5-3-8-16(25-11)29-15-9-10-28(12(2)18(15)26-27-29)19(30)13-6-4-7-14(17(13)21)20(22,23)24/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyRIPMXMUDQPQSKK-LBPRGKRZSA-N
MW419.38 g/mol
LogP3.89
Rot. Bonds2

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

[2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90459860) has the molecular formula C20H17F4N5O and a molecular weight of 419.38 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90459860
Molecular FormulaC20H17F4N5O
Molecular Weight419.38 g/mol
Exact Mass419.14
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1cccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2F)[C@H]3C)n1
InChIInChI=1S/C20H17F4N5O/c1-11-5-3-8-16(25-11)29-15-9-10-28(12(2)18(15)26-27-29)19(30)13-6-4-7-14(17(13)21)20(22,23)24/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyRIPMXMUDQPQSKK-LBPRGKRZSA-N
XLogP3.89
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90459860) is [2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is Cc1cccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2F)[C@H]3C)n1.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is RIPMXMUDQPQSKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F4N5O/c1-11-5-3-8-16(25-11)29-15-9-10-28(12(2)18(15)26-27-29)19(30)13-6-4-7-14(17(13)21)20(22,23)24/h3-8,12H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 419.38 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90459860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).