(3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

C27H17ClF3N3O — CID 149470277

IUPAC(3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1cnc2ccc(Cl)cc2c1)c1ncccc1C(F)(F)F)c1ccc2cnccc2c1
InChIInChI=1S/C27H17ClF3N3O/c28-21-5-6-24-19(12-21)11-20(15-34-24)22(26-23(27(29,30)31)2-1-8-33-26)13-25(35)17-3-4-18-14-32-9-7-16(18)10-17/h1-12,14-15,22H,13H2/t22-/m0/s1
InChIKeyZBFNFRHWULVEHV-QFIPXVFZSA-N
MW491.90 g/mol
LogP7.26
Rot. Bonds5

About (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

(3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 149470277) has the molecular formula C27H17ClF3N3O and a molecular weight of 491.90 g/mol. Its IUPAC name is (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID149470277
Molecular FormulaC27H17ClF3N3O
Molecular Weight491.90 g/mol
Exact Mass491.10
IUPAC Name(3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESO=C(C[C@@H](c1cnc2ccc(Cl)cc2c1)c1ncccc1C(F)(F)F)c1ccc2cnccc2c1
InChIInChI=1S/C27H17ClF3N3O/c28-21-5-6-24-19(12-21)11-20(15-34-24)22(26-23(27(29,30)31)2-1-8-33-26)13-25(35)17-3-4-18-14-32-9-7-16(18)10-17/h1-12,14-15,22H,13H2/t22-/m0/s1
InChIKeyZBFNFRHWULVEHV-QFIPXVFZSA-N
XLogP7.26
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-6-chloro-2-(pyridin-3-yl)quinoline-4-carboxamide
CID 17373844
N-(1-benzylpiperidin-4-yl)-6-chloro-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 17375211
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57394445
6-Chloro-2-(4-pyridinyl)-4-quinolinecarboxamide
CID 2220933
6-Chloro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 9861781
3-Chloro-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 10914121
1-[4-(4-{[6-Chloro-2-(pyridin-4-yl)quinolin-4-yl]carbonyl}piperazin-1-yl)phenyl]ethanone
CID 2965755
N-(2-Chloro-5,7-dimethyl-quinolin-3-ylmethyl)-4-fluoro-N-pyridin-3-ylmethyl-benzamide
CID 3216907
(3-Chlorophenyl)[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 16187607
(4-Chlorophenyl)[1-(8-quinolinylmethyl)-3-piperidinyl]methanone
CID 16189937
(4-Chlorophenyl)[1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 16190864
(4-Chlorophenyl)[1-(quinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 16191138

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 149470277) is (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is O=C(C[C@@H](c1cnc2ccc(Cl)cc2c1)c1ncccc1C(F)(F)F)c1ccc2cnccc2c1.
What is the InChIKey of (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is ZBFNFRHWULVEHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H17ClF3N3O/c28-21-5-6-24-19(12-21)11-20(15-34-24)22(26-23(27(29,30)31)2-1-8-33-26)13-25(35)17-3-4-18-14-32-9-7-16(18)10-17/h1-12,14-15,22H,13H2/t22-/m0/s1.
What are the key properties of (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?
(3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 491.90 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-chloroquinolin-3-yl)-1-isoquinolin-6-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 149470277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).