4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C19H17ClF3N3O4 — CID 167825702

IUPAC4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc2ccc(Cl)cc2c1NC1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16ClN3O2.C2HF3O2/c18-12-3-6-15-14(7-12)16(11(8-19)9-20-15)21-13-4-1-10(2-5-13)17(22)23;3-2(4,5)1(6)7/h3,6-7,9-10,13H,1-2,4-5H2,(H,20,21)(H,22,23);(H,6,7)
InChIKeyVDAJHTIQLDSCSK-UHFFFAOYSA-N
MW443.81 g/mol
LogP4.45
Rot. Bonds3

About 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167825702) has the molecular formula C19H17ClF3N3O4 and a molecular weight of 443.81 g/mol. Its IUPAC name is 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167825702
Molecular FormulaC19H17ClF3N3O4
Molecular Weight443.81 g/mol
Exact Mass443.09
IUPAC Name4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc2ccc(Cl)cc2c1NC1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16ClN3O2.C2HF3O2/c18-12-3-6-15-14(7-12)16(11(8-19)9-20-15)21-13-4-1-10(2-5-13)17(22)23;3-2(4,5)1(6)7/h3,6-7,9-10,13H,1-2,4-5H2,(H,20,21)(H,22,23);(H,6,7)
InChIKeyVDAJHTIQLDSCSK-UHFFFAOYSA-N
XLogP4.45
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-chloro-4-[(1-propanoylpyrrolidin-3-yl)amino]quinoline-3-carbonitrile
CID 133366599
2-[[3-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122061882
4-[(6-chloro-3-cyanoquinolin-4-yl)amino]-N-cyclopropylbutanamide
CID 133317003
4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060080
2-[(6-chloro-3-cyanoquinolin-4-yl)amino]-N-(cyclopropylmethyl)acetamide
CID 133441762
6-chloro-4-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]quinoline-3-carbonitrile
CID 133330210
6-chloro-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)quinoline-3-carbonitrile
CID 127602951
4-[(4-hydroxycyclohexyl)amino]quinoline-3-carbonitrile
CID 43668939
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
4-(benzylamino)-6-chloroquinoline-3-carbonitrile
CID 27371495
methyl 4-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]piperidine-1-carboxylate
CID 133273498
6-chloro-4-[(2-phenyloxolan-3-yl)methylamino]quinoline-3-carbonitrile
CID 133353488

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167825702) is 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is N#Cc1cnc2ccc(Cl)cc2c1NC1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VDAJHTIQLDSCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2.C2HF3O2/c18-12-3-6-15-14(7-12)16(11(8-19)9-20-15)21-13-4-1-10(2-5-13)17(22)23;3-2(4,5)1(6)7/h3,6-7,9-10,13H,1-2,4-5H2,(H,20,21)(H,22,23);(H,6,7).
What are the key properties of 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 443.81 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-cyanoquinolin-4-yl)amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167825702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).