CID 173493785

C31H30F5N8O4S- — CID 173493785

IUPAC—
SMILESCCOC(=O)/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCN(C)C)n2)c1
InChIInChI=1S/C31H30F5N8O4S/c1-4-48-30(46)43-49(47)21-7-5-6-20(16-21)39-28-38-17-22(27(42-28)37-12-13-44(2)3)18-8-11-25(24(33)14-18)40-29(45)41-26-15-19(31(34,35)36)9-10-23(26)32/h5-11,14-17H,4,12-13H2,1-3H3,(H2,40,41,45)(H2,37,38,39,42)/q-1
InChIKeyDSWHHWYKIQKVKF-UHFFFAOYSA-N
MW705.69 g/mol
LogP7.46
Rot. Bonds11

About CID 173493785

CID 173493785 (PubChem CID 173493785) has the molecular formula C31H30F5N8O4S- and a molecular weight of 705.69 g/mol.

Molecular Properties

Compound NameCID 173493785
PubChem CID173493785
Molecular FormulaC31H30F5N8O4S-
Molecular Weight705.69 g/mol
Exact Mass705.20
IUPAC Name—
SMILESCCOC(=O)/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCN(C)C)n2)c1
InChIInChI=1S/C31H30F5N8O4S/c1-4-48-30(46)43-49(47)21-7-5-6-20(16-21)39-28-38-17-22(27(42-28)37-12-13-44(2)3)18-8-11-25(24(33)14-18)40-29(45)41-26-15-19(31(34,35)36)9-10-23(26)32/h5-11,14-17H,4,12-13H2,1-3H3,(H2,40,41,45)(H2,37,38,39,42)/q-1
InChIKeyDSWHHWYKIQKVKF-UHFFFAOYSA-N
XLogP7.46
TPSA149.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.69
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 173493794
CID 173493794
ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24996218
ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 123226254
1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 91325571
1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 24992746
1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143608070
CID 89293156
CID 89293156
2,2-dimethylpropane;5-[3-fluoro-4-(methylamino)phenyl]-4-N-[3-(methylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;propane
CID 143597382
5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide
CID 122456533
1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 142273204
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
CID 173495558
CID 173495558

Frequently Asked Questions

What is the IUPAC name of CID 173493785?
The IUPAC name of CID 173493785 (CID 173493785) is not available.
What is the SMILES notation for CID 173493785?
The canonical SMILES for CID 173493785 is CCOC(=O)/N=[S-](=O)/c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCCN(C)C)n2)c1.
What is the InChIKey of CID 173493785?
The InChIKey is DSWHHWYKIQKVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N8O4S/c1-4-48-30(46)43-49(47)21-7-5-6-20(16-21)39-28-38-17-22(27(42-28)37-12-13-44(2)3)18-8-11-25(24(33)14-18)40-29(45)41-26-15-19(31(34,35)36)9-10-23(26)32/h5-11,14-17H,4,12-13H2,1-3H3,(H2,40,41,45)(H2,37,38,39,42)/q-1.
What are the key properties of CID 173493785?
CID 173493785 has a molecular weight of 705.69 g/mol, XLogP of 7.46, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173493785 is sourced from PubChem (CID 173493785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).