5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C25H21F4N5O3 — CID 134474511

IUPAC5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1cccc2ncccc12)C(F)(F)F
InChIInChI=1S/C25H21F4N5O3/c1-14(25(27,28)29)37-21-13-20(34-24(36)33-11-3-2-9-22(33)32-34)17(26)12-16(21)23(35)31-19-8-4-7-18-15(19)6-5-10-30-18/h4-8,10,12-14H,2-3,9,11H2,1H3,(H,31,35)/t14-/m0/s1
InChIKeyJATNDZPCCABXHK-AWEZNQCLSA-N
MW515.47 g/mol
LogP4.64
Rot. Bonds5

About 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134474511) has the molecular formula C25H21F4N5O3 and a molecular weight of 515.47 g/mol. Its IUPAC name is 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134474511
Molecular FormulaC25H21F4N5O3
Molecular Weight515.47 g/mol
Exact Mass515.16
IUPAC Name5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESC[C@H](Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1cccc2ncccc12)C(F)(F)F
InChIInChI=1S/C25H21F4N5O3/c1-14(25(27,28)29)37-21-13-20(34-24(36)33-11-3-2-9-22(33)32-34)17(26)12-16(21)23(35)31-19-8-4-7-18-15(19)6-5-10-30-18/h4-8,10,12-14H,2-3,9,11H2,1H3,(H,31,35)/t14-/m0/s1
InChIKeyJATNDZPCCABXHK-AWEZNQCLSA-N
XLogP4.64
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134474511) is 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@H](Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1cccc2ncccc12)C(F)(F)F.
What is the InChIKey of 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is JATNDZPCCABXHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21F4N5O3/c1-14(25(27,28)29)37-21-13-20(34-24(36)33-11-3-2-9-22(33)32-34)17(26)12-16(21)23(35)31-19-8-4-7-18-15(19)6-5-10-30-18/h4-8,10,12-14H,2-3,9,11H2,1H3,(H,31,35)/t14-/m0/s1.
What are the key properties of 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 515.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134474511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).