CID 176694603

C23H26BF5N4OS — CID 176694603

IUPAC—
SMILES[B]C(C)(O)c1nc(N2CCC(F)(F)C(C)C2)c(C(=C)Nc2ccnc(S(=C)C)c2)cc1C(F)(F)F
InChIInChI=1S/C23H26BF5N4OS/c1-13-12-33(9-7-22(13,25)26)20-16(11-17(23(27,28)29)19(32-20)21(3,24)34)14(2)31-15-6-8-30-18(10-15)35(4)5/h6,8,10-11,13,34H,2,4,7,9,12H2,1,3,5H3,(H,30,31)
InChIKeySBGUHLGOWGXBLJ-UHFFFAOYSA-N
MW512.36 g/mol
LogP5.08
Rot. Bonds6

About CID 176694603

CID 176694603 (PubChem CID 176694603) has the molecular formula C23H26BF5N4OS and a molecular weight of 512.36 g/mol.

Molecular Properties

Compound NameCID 176694603
PubChem CID176694603
Molecular FormulaC23H26BF5N4OS
Molecular Weight512.36 g/mol
Exact Mass512.18
IUPAC Name—
SMILES[B]C(C)(O)c1nc(N2CCC(F)(F)C(C)C2)c(C(=C)Nc2ccnc(S(=C)C)c2)cc1C(F)(F)F
InChIInChI=1S/C23H26BF5N4OS/c1-13-12-33(9-7-22(13,25)26)20-16(11-17(23(27,28)29)19(32-20)21(3,24)34)14(2)31-15-6-8-30-18(10-15)35(4)5/h6,8,10-11,13,34H,2,4,7,9,12H2,1,3,5H3,(H,30,31)
InChIKeySBGUHLGOWGXBLJ-UHFFFAOYSA-N
XLogP5.08
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyano-4-pyridinyl)-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525794
2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 158871475
methyl 4-[[2-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoline-3-carbonyl]amino]pyridine-2-carboxylate
CID 169264103
2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane
CID 176694650
2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 169264214
2-(4,4-difluoro-3-methylpiperidin-1-yl)-5,5-dimethyl-N-(2-sulfamoyl-4-pyridinyl)-7,8-dihydro-6H-quinoline-3-carboxamide
CID 169264076
2-(4,4-difluoro-3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 153490298
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-2-(4,4-difluoro-3-methylpiperidin-1-yl)-7-methylquinoline-3-carboxamide
CID 169264430
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 177101549
2-(4,4-difluoro-3-methylpiperidin-1-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 169264402
2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline
CID 178079349
5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 146576273

Frequently Asked Questions

What is the IUPAC name of CID 176694603?
The IUPAC name of CID 176694603 (CID 176694603) is not available.
What is the SMILES notation for CID 176694603?
The canonical SMILES for CID 176694603 is [B]C(C)(O)c1nc(N2CCC(F)(F)C(C)C2)c(C(=C)Nc2ccnc(S(=C)C)c2)cc1C(F)(F)F.
What is the InChIKey of CID 176694603?
The InChIKey is SBGUHLGOWGXBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BF5N4OS/c1-13-12-33(9-7-22(13,25)26)20-16(11-17(23(27,28)29)19(32-20)21(3,24)34)14(2)31-15-6-8-30-18(10-15)35(4)5/h6,8,10-11,13,34H,2,4,7,9,12H2,1,3,5H3,(H,30,31).
What are the key properties of CID 176694603?
CID 176694603 has a molecular weight of 512.36 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176694603 is sourced from PubChem (CID 176694603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).