N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

C25H20ClF4N5O3 — CID 134474322

IUPACN-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCC(Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1cccc2nc(Cl)ccc12)C(F)(F)F
InChIInChI=1S/C25H20ClF4N5O3/c1-13(25(28,29)30)38-20-12-19(35-24(37)34-10-3-2-7-22(34)33-35)16(27)11-15(20)23(36)32-18-6-4-5-17-14(18)8-9-21(26)31-17/h4-6,8-9,11-13H,2-3,7,10H2,1H3,(H,32,36)
InChIKeyHIKQCLLFSOMZSE-UHFFFAOYSA-N
MW549.91 g/mol
LogP5.29
Rot. Bonds5

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

N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 134474322) has the molecular formula C25H20ClF4N5O3 and a molecular weight of 549.91 g/mol. Its IUPAC name is N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

Compound NameN-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
PubChem CID134474322
Molecular FormulaC25H20ClF4N5O3
Molecular Weight549.91 g/mol
Exact Mass549.12
IUPAC NameN-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCC(Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1cccc2nc(Cl)ccc12)C(F)(F)F
InChIInChI=1S/C25H20ClF4N5O3/c1-13(25(28,29)30)38-20-12-19(35-24(37)34-10-3-2-7-22(34)33-35)16(27)11-15(20)23(36)32-18-6-4-5-17-14(18)8-9-21(26)31-17/h4-6,8-9,11-13H,2-3,7,10H2,1H3,(H,32,36)
InChIKeyHIKQCLLFSOMZSE-UHFFFAOYSA-N
XLogP5.29
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.91
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The IUPAC name of N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 134474322) is N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.
What is the SMILES notation for N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The canonical SMILES for N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is CC(Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1cccc2nc(Cl)ccc12)C(F)(F)F.
What is the InChIKey of N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The InChIKey is HIKQCLLFSOMZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O3/c1-13(25(28,29)30)38-20-12-19(35-24(37)34-10-3-2-7-22(34)33-35)16(27)11-15(20)23(36)32-18-6-4-5-17-14(18)8-9-21(26)31-17/h4-6,8-9,11-13H,2-3,7,10H2,1H3,(H,32,36).
What are the key properties of N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 549.91 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroquinolin-5-yl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 134474322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).