CID 177168584

C19H19F3N3O2SVW2- — CID 177168584

IUPAC—
SMILESCC(C)c1ccc2c(C(=O)NCC(=O)N3CC(F)(F)CC3=[V])ccnc2c1.F[S-](=[W])=[W]
InChIInChI=1S/C19H19F2N3O2.FS.V.2W/c1-12(2)13-3-4-14-15(5-7-22-16(14)9-13)18(26)23-10-17(25)24-8-6-19(20,21)11-24;1-2;;;/h3-5,7,9,12H,6,10-11H2,1-2H3,(H,23,26);;;;/q;-1;;;
InChIKeyJCDZQAQZULINLB-UHFFFAOYSA-N
MW829.06 g/mol
LogP3.05
Rot. Bonds4

About CID 177168584

CID 177168584 (PubChem CID 177168584) has the molecular formula C19H19F3N3O2SVW2- and a molecular weight of 829.06 g/mol.

Molecular Properties

Compound NameCID 177168584
PubChem CID177168584
Molecular FormulaC19H19F3N3O2SVW2-
Molecular Weight829.06 g/mol
Exact Mass828.96
IUPAC Name—
SMILESCC(C)c1ccc2c(C(=O)NCC(=O)N3CC(F)(F)CC3=[V])ccnc2c1.F[S-](=[W])=[W]
InChIInChI=1S/C19H19F2N3O2.FS.V.2W/c1-12(2)13-3-4-14-15(5-7-22-16(14)9-13)18(26)23-10-17(25)24-8-6-19(20,21)11-24;1-2;;;/h3-5,7,9,12H,6,10-11H2,1-2H3,(H,23,26);;;;/q;-1;;;
InChIKeyJCDZQAQZULINLB-UHFFFAOYSA-N
XLogP3.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.06
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-oxo-2-pyrrolidin-1-ylethyl)-7-propan-2-ylquinoline-4-carboxamide
CID 169159704
4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen
CID 170590202
CID 177168586
CID 177168586
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170712594
7-anilino-N-[2-(3,3-difluoropyrrolidin-1-yl)prop-2-enyl]quinoline-4-carboxamide
CID 167136293
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide
CID 171107884
7-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 165399906
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide
CID 177064143
7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170539787
6-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-2-ethyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 154966204
N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide
CID 170378960
tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate
CID 170539767

Frequently Asked Questions

What is the IUPAC name of CID 177168584?
The IUPAC name of CID 177168584 (CID 177168584) is not available.
What is the SMILES notation for CID 177168584?
The canonical SMILES for CID 177168584 is CC(C)c1ccc2c(C(=O)NCC(=O)N3CC(F)(F)CC3=[V])ccnc2c1.F[S-](=[W])=[W].
What is the InChIKey of CID 177168584?
The InChIKey is JCDZQAQZULINLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2.FS.V.2W/c1-12(2)13-3-4-14-15(5-7-22-16(14)9-13)18(26)23-10-17(25)24-8-6-19(20,21)11-24;1-2;;;/h3-5,7,9,12H,6,10-11H2,1-2H3,(H,23,26);;;;/q;-1;;;.
What are the key properties of CID 177168584?
CID 177168584 has a molecular weight of 829.06 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177168584 is sourced from PubChem (CID 177168584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).