CID 177168586

C19H22F3N3O2SVW2 — CID 177168586

IUPAC—
SMILESCC.Cc1ccc2nccc(C(=O)NCC(=O)N3[CH-]CC(F)(F)C3)c2c1.F[S-](=[W])=[W].[V+2]
InChIInChI=1S/C17H16F2N3O2.C2H6.FS.V.2W/c1-11-2-3-14-13(8-11)12(4-6-20-14)16(24)21-9-15(23)22-7-5-17(18,19)10-22;2*1-2;;;/h2-4,6-8H,5,9-10H2,1H3,(H,21,24);1-2H3;;;;/q-1;;-1;+2;;
InChIKeyNDOORCBZFWLUHD-UHFFFAOYSA-N
MW832.09 g/mol
LogP3.74
Rot. Bonds3

About CID 177168586

CID 177168586 (PubChem CID 177168586) has the molecular formula C19H22F3N3O2SVW2 and a molecular weight of 832.09 g/mol.

Molecular Properties

Compound NameCID 177168586
PubChem CID177168586
Molecular FormulaC19H22F3N3O2SVW2
Molecular Weight832.09 g/mol
Exact Mass831.98
IUPAC Name—
SMILESCC.Cc1ccc2nccc(C(=O)NCC(=O)N3[CH-]CC(F)(F)C3)c2c1.F[S-](=[W])=[W].[V+2]
InChIInChI=1S/C17H16F2N3O2.C2H6.FS.V.2W/c1-11-2-3-14-13(8-11)12(4-6-20-14)16(24)21-9-15(23)22-7-5-17(18,19)10-22;2*1-2;;;/h2-4,6-8H,5,9-10H2,1H3,(H,21,24);1-2H3;;;;/q-1;;-1;+2;;
InChIKeyNDOORCBZFWLUHD-UHFFFAOYSA-N
XLogP3.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500832.09
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 177168584
CID 177168584
4,4-difluoro-1-[2-[(6-propan-2-ylquinoline-4-carbonyl)amino]acetyl]pyrrolidine-2-sulfonyl fluoride;molecular hydrogen
CID 170590202
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-(dimethylamino)quinoline-4-carboxamide
CID 177064143
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-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
CID 150109043
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170712594
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-(6-methyl-3-pyridinyl)prop-1-enyl]quinoline-4-carboxamide
CID 152627995
N-(2-oxo-2-pyrrolidin-1-ylethyl)-7-propan-2-ylquinoline-4-carboxamide
CID 169159704
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-1-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-2-yl]quinoline-4-carboxamide
CID 154979557
6-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-2-ethyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 154966204

Frequently Asked Questions

What is the IUPAC name of CID 177168586?
The IUPAC name of CID 177168586 (CID 177168586) is not available.
What is the SMILES notation for CID 177168586?
The canonical SMILES for CID 177168586 is CC.Cc1ccc2nccc(C(=O)NCC(=O)N3[CH-]CC(F)(F)C3)c2c1.F[S-](=[W])=[W].[V+2].
What is the InChIKey of CID 177168586?
The InChIKey is NDOORCBZFWLUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N3O2.C2H6.FS.V.2W/c1-11-2-3-14-13(8-11)12(4-6-20-14)16(24)21-9-15(23)22-7-5-17(18,19)10-22;2*1-2;;;/h2-4,6-8H,5,9-10H2,1H3,(H,21,24);1-2H3;;;;/q-1;;-1;+2;;.
What are the key properties of CID 177168586?
CID 177168586 has a molecular weight of 832.09 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177168586 is sourced from PubChem (CID 177168586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).