CID 176945949

C33H38F3N6O3Si — CID 176945949

IUPAC—
SMILESCNC(=O)c1ccc(NCC#Cc2cc(C(=O)NC3([Si])CCN(C4CCCC4)C[C@@H]3C)c3ncn(CC(F)(F)F)c3c2)c(OC)c1
InChIInChI=1S/C33H38F3N6O3Si/c1-21-18-41(24-8-4-5-9-24)14-12-32(21,46)40-31(44)25-15-22(16-27-29(25)39-20-42(27)19-33(34,35)36)7-6-13-38-26-11-10-23(30(43)37-2)17-28(26)45-3/h10-11,15-17,20-21,24,38H,4-5,8-9,12-14,18-19H2,1-3H3,(H,37,43)(H,40,44)/t21-,32?/m0/s1
InChIKeyIHIZJBOPGJBUJN-GIFGLUKTSA-N
MW651.79 g/mol
LogP4.31
Rot. Bonds8

About CID 176945949

CID 176945949 (PubChem CID 176945949) has the molecular formula C33H38F3N6O3Si and a molecular weight of 651.79 g/mol.

Molecular Properties

Compound NameCID 176945949
PubChem CID176945949
Molecular FormulaC33H38F3N6O3Si
Molecular Weight651.79 g/mol
Exact Mass651.27
IUPAC Name—
SMILESCNC(=O)c1ccc(NCC#Cc2cc(C(=O)NC3([Si])CCN(C4CCCC4)C[C@@H]3C)c3ncn(CC(F)(F)F)c3c2)c(OC)c1
InChIInChI=1S/C33H38F3N6O3Si/c1-21-18-41(24-8-4-5-9-24)14-12-32(21,46)40-31(44)25-15-22(16-27-29(25)39-20-42(27)19-33(34,35)36)7-6-13-38-26-11-10-23(30(43)37-2)17-28(26)45-3/h10-11,15-17,20-21,24,38H,4-5,8-9,12-14,18-19H2,1-3H3,(H,37,43)(H,40,44)/t21-,32?/m0/s1
InChIKeyIHIZJBOPGJBUJN-GIFGLUKTSA-N
XLogP4.31
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.79
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

CID 176945909
CID 176945909
CID 176945919
CID 176945919
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
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
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
6-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176945964
6-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxamide
CID 176946039
CID 176945969
CID 176945969
4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide
CID 165372858
4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 170250328
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042
4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane
CID 156712351

Frequently Asked Questions

What is the IUPAC name of CID 176945949?
The IUPAC name of CID 176945949 (CID 176945949) is not available.
What is the SMILES notation for CID 176945949?
The canonical SMILES for CID 176945949 is CNC(=O)c1ccc(NCC#Cc2cc(C(=O)NC3([Si])CCN(C4CCCC4)C[C@@H]3C)c3ncn(CC(F)(F)F)c3c2)c(OC)c1.
What is the InChIKey of CID 176945949?
The InChIKey is IHIZJBOPGJBUJN-GIFGLUKTSA-N. The full InChI is InChI=1S/C33H38F3N6O3Si/c1-21-18-41(24-8-4-5-9-24)14-12-32(21,46)40-31(44)25-15-22(16-27-29(25)39-20-42(27)19-33(34,35)36)7-6-13-38-26-11-10-23(30(43)37-2)17-28(26)45-3/h10-11,15-17,20-21,24,38H,4-5,8-9,12-14,18-19H2,1-3H3,(H,37,43)(H,40,44)/t21-,32?/m0/s1.
What are the key properties of CID 176945949?
CID 176945949 has a molecular weight of 651.79 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176945949 is sourced from PubChem (CID 176945949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).