CID 176945919

C32H35F5N5O5SSi — CID 176945919

IUPAC—
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1cc(C(=O)N[C@]2([Si])CCN(C3CCOCC3F)C[C@@H]2C)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C32H35F5N5O5SSi/c1-19-15-41(25-6-10-47-16-23(25)34)9-7-31(19,49)40-30(43)21-11-20(12-26-29(21)39-18-42(26)17-32(35,36)37)5-4-8-38-24-13-22(33)28(48(3,44)45)14-27(24)46-2/h11-14,18-19,23,25,38H,6-10,15-17H2,1-3H3,(H,40,43)/t19-,23?,25?,31-/m0/s1
InChIKeyKWVHRVCAFPWNCC-QMMRMOTCSA-N
MW724.80 g/mol
LogP3.68
Rot. Bonds8

About CID 176945919

CID 176945919 (PubChem CID 176945919) has the molecular formula C32H35F5N5O5SSi and a molecular weight of 724.80 g/mol.

Molecular Properties

Compound NameCID 176945919
PubChem CID176945919
Molecular FormulaC32H35F5N5O5SSi
Molecular Weight724.80 g/mol
Exact Mass724.20
IUPAC Name—
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1cc(C(=O)N[C@]2([Si])CCN(C3CCOCC3F)C[C@@H]2C)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C32H35F5N5O5SSi/c1-19-15-41(25-6-10-47-16-23(25)34)9-7-31(19,49)40-30(43)21-11-20(12-26-29(21)39-18-42(26)17-32(35,36)37)5-4-8-38-24-13-22(33)28(48(3,44)45)14-27(24)46-2/h11-14,18-19,23,25,38H,6-10,15-17H2,1-3H3,(H,40,43)/t19-,23?,25?,31-/m0/s1
InChIKeyKWVHRVCAFPWNCC-QMMRMOTCSA-N
XLogP3.68
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.80
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3S,4S)-3-methyl-1-(oxan-4-yl)-4-sulfanylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176945936
CID 176945949
CID 176945949
6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946039
CID 176945909
CID 176945909
N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)-4-sulfanylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946114
6-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176945964
N-(1,3-dimethylpiperidin-4-yl)-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946033
CID 176945969
CID 176945969
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 176945967
3-(2,2-difluorobut-3-enylamino)-2-(ethylideneamino)-5-[3-[5-fluoro-2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-N-[(3S)-3-methyl-1-(oxepan-4-yl)piperidin-4-yl]benzamide
CID 176946074
4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 170597295
3-methoxy-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzoic acid
CID 170251269

Frequently Asked Questions

What is the IUPAC name of CID 176945919?
The IUPAC name of CID 176945919 (CID 176945919) is not available.
What is the SMILES notation for CID 176945919?
The canonical SMILES for CID 176945919 is COc1cc(S(C)(=O)=O)c(F)cc1NCC#Cc1cc(C(=O)N[C@]2([Si])CCN(C3CCOCC3F)C[C@@H]2C)c2ncn(CC(F)(F)F)c2c1.
What is the InChIKey of CID 176945919?
The InChIKey is KWVHRVCAFPWNCC-QMMRMOTCSA-N. The full InChI is InChI=1S/C32H35F5N5O5SSi/c1-19-15-41(25-6-10-47-16-23(25)34)9-7-31(19,49)40-30(43)21-11-20(12-26-29(21)39-18-42(26)17-32(35,36)37)5-4-8-38-24-13-22(33)28(48(3,44)45)14-27(24)46-2/h11-14,18-19,23,25,38H,6-10,15-17H2,1-3H3,(H,40,43)/t19-,23?,25?,31-/m0/s1.
What are the key properties of CID 176945919?
CID 176945919 has a molecular weight of 724.80 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176945919 is sourced from PubChem (CID 176945919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).