(3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C24H16ClF3N4O2 — CID 90348156

IUPAC(3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(Cl)cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)c1
InChIInChI=1S/C24H16ClF3N4O2/c25-16-8-14(11-29)9-17(10-16)31-22(33)20-18-5-1-2-6-19(18)23(34)32(13-24(26,27)28)21(20)15-4-3-7-30-12-15/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1
InChIKeyIVANNEBLWLVVTQ-LEWJYISDSA-N
MW484.87 g/mol
LogP5.09
Rot. Bonds4

About (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 90348156) has the molecular formula C24H16ClF3N4O2 and a molecular weight of 484.87 g/mol. Its IUPAC name is (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID90348156
Molecular FormulaC24H16ClF3N4O2
Molecular Weight484.87 g/mol
Exact Mass484.09
IUPAC Name(3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESN#Cc1cc(Cl)cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)c1
InChIInChI=1S/C24H16ClF3N4O2/c25-16-8-14(11-29)9-17(10-16)31-22(33)20-18-5-1-2-6-19(18)23(34)32(13-24(26,27)28)21(20)15-4-3-7-30-12-15/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1
InChIKeyIVANNEBLWLVVTQ-LEWJYISDSA-N
XLogP5.09
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 90348156) is (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is N#Cc1cc(Cl)cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)c1.
What is the InChIKey of (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is IVANNEBLWLVVTQ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H16ClF3N4O2/c25-16-8-14(11-29)9-17(10-16)31-22(33)20-18-5-1-2-6-19(18)23(34)32(13-24(26,27)28)21(20)15-4-3-7-30-12-15/h1-10,12,20-21H,13H2,(H,31,33)/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 484.87 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-chloro-5-cyanophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 90348156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).