CID 176945909

C31H34F3N6O2Si — CID 176945909

IUPAC—
SMILESCOc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc(C(=O)N[C@]2([Si])CCN(C)C[C@@H]2C)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C31H34F3N6O2Si/c1-20-16-39(4)12-10-30(20,43)38-28(41)23-13-21(14-25-27(23)37-19-40(25)18-31(32,33)34)7-6-11-36-24-9-8-22(15-26(24)42-5)29(2,3)17-35/h8-9,13-15,19-20,36H,10-12,16,18H2,1-5H3,(H,38,41)/t20-,30-/m0/s1
InChIKeyKXOVBDDRAVOPPN-WRGVRERRSA-N
MW607.73 g/mol
LogP4.44
Rot. Bonds7

About CID 176945909

CID 176945909 (PubChem CID 176945909) has the molecular formula C31H34F3N6O2Si and a molecular weight of 607.73 g/mol.

Molecular Properties

Compound NameCID 176945909
PubChem CID176945909
Molecular FormulaC31H34F3N6O2Si
Molecular Weight607.73 g/mol
Exact Mass607.25
IUPAC Name—
SMILESCOc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc(C(=O)N[C@]2([Si])CCN(C)C[C@@H]2C)c2ncn(CC(F)(F)F)c2c1
InChIInChI=1S/C31H34F3N6O2Si/c1-20-16-39(4)12-10-30(20,43)38-28(41)23-13-21(14-25-27(23)37-19-40(25)18-31(32,33)34)7-6-11-36-24-9-8-22(15-26(24)42-5)29(2,3)17-35/h8-9,13-15,19-20,36H,10-12,16,18H2,1-5H3,(H,38,41)/t20-,30-/m0/s1
InChIKeyKXOVBDDRAVOPPN-WRGVRERRSA-N
XLogP4.44
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.73
LogP ≤ 54.44
H-Bond Donors ≤ 52
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 176945949
CID 176945949
CID 176945919
CID 176945919
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
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-(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
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
2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane
CID 156712993
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
4-[3-[7-[[(3R,4R)-3-fluoro-1,4-dimethylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 178125211
4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531272

Frequently Asked Questions

What is the IUPAC name of CID 176945909?
The IUPAC name of CID 176945909 (CID 176945909) is not available.
What is the SMILES notation for CID 176945909?
The canonical SMILES for CID 176945909 is COc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc(C(=O)N[C@]2([Si])CCN(C)C[C@@H]2C)c2ncn(CC(F)(F)F)c2c1.
What is the InChIKey of CID 176945909?
The InChIKey is KXOVBDDRAVOPPN-WRGVRERRSA-N. The full InChI is InChI=1S/C31H34F3N6O2Si/c1-20-16-39(4)12-10-30(20,43)38-28(41)23-13-21(14-25-27(23)37-19-40(25)18-31(32,33)34)7-6-11-36-24-9-8-22(15-26(24)42-5)29(2,3)17-35/h8-9,13-15,19-20,36H,10-12,16,18H2,1-5H3,(H,38,41)/t20-,30-/m0/s1.
What are the key properties of CID 176945909?
CID 176945909 has a molecular weight of 607.73 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176945909 is sourced from PubChem (CID 176945909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).