4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide

C23H20Cl2F4N4O3 — CID 166155915

IUPAC4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide
SMILESCNC(=O)[C@@H](C)NC(=O)c1ncc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C23H20Cl2F4N4O3/c1-10(20(34)30-2)32-21(35)19-13-5-3-4-12(13)14(9-31-19)17-8-22(36-33-17,23(27,28)29)11-6-15(24)18(26)16(25)7-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,30,34)(H,32,35)/t10-,22?/m1/s1
InChIKeyWBKMFMORIOBIDD-FASBAMGMSA-N
MW547.34 g/mol
LogP4.46
Rot. Bonds5

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide (PubChem CID 166155915) has the molecular formula C23H20Cl2F4N4O3 and a molecular weight of 547.34 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide
PubChem CID166155915
Molecular FormulaC23H20Cl2F4N4O3
Molecular Weight547.34 g/mol
Exact Mass546.08
IUPAC Name4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide
SMILESCNC(=O)[C@@H](C)NC(=O)c1ncc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C23H20Cl2F4N4O3/c1-10(20(34)30-2)32-21(35)19-13-5-3-4-12(13)14(9-31-19)17-8-22(36-33-17,23(27,28)29)11-6-15(24)18(26)16(25)7-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,30,34)(H,32,35)/t10-,22?/m1/s1
InChIKeyWBKMFMORIOBIDD-FASBAMGMSA-N
XLogP4.46
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.34
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide?
The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide (CID 166155915) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide.
What is the SMILES notation for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide?
The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide is CNC(=O)[C@@H](C)NC(=O)c1ncc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2.
What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide?
The InChIKey is WBKMFMORIOBIDD-FASBAMGMSA-N. The full InChI is InChI=1S/C23H20Cl2F4N4O3/c1-10(20(34)30-2)32-21(35)19-13-5-3-4-12(13)14(9-31-19)17-8-22(36-33-17,23(27,28)29)11-6-15(24)18(26)16(25)7-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,30,34)(H,32,35)/t10-,22?/m1/s1.
What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide?
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide has a molecular weight of 547.34 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridine-1-carboxamide is sourced from PubChem (CID 166155915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).