CID 174040057

C34H31ClF2N4O4Si — CID 174040057

IUPAC—
SMILESO=C(O)c1ccc2nc(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)C=C5F)CC3)n([C@@H]3[Si]CC3C3CCO3)c2c1
InChIInChI=1S/C34H31ClF2N4O4Si/c35-20-5-6-21(24(36)15-20)30-16-25(37)22-2-1-3-27(32(22)45-30)40-11-9-39(10-12-40)17-31-38-26-7-4-19(34(42)43)14-28(26)41(31)33-23(18-46-33)29-8-13-44-29/h1-7,14-16,23,29-30,33H,8-13,17-18H2,(H,42,43)/t23?,29?,30?,33-/m1/s1
InChIKeyOSQZLJLTKHVTKV-ZEBRNWAGSA-N
MW661.18 g/mol
LogP6.33
Rot. Bonds7

About CID 174040057

CID 174040057 (PubChem CID 174040057) has the molecular formula C34H31ClF2N4O4Si and a molecular weight of 661.18 g/mol.

Molecular Properties

Compound NameCID 174040057
PubChem CID174040057
Molecular FormulaC34H31ClF2N4O4Si
Molecular Weight661.18 g/mol
Exact Mass660.18
IUPAC Name—
SMILESO=C(O)c1ccc2nc(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)C=C5F)CC3)n([C@@H]3[Si]CC3C3CCO3)c2c1
InChIInChI=1S/C34H31ClF2N4O4Si/c35-20-5-6-21(24(36)15-20)30-16-25(37)22-2-1-3-27(32(22)45-30)40-11-9-39(10-12-40)17-31-38-26-7-4-19(34(42)43)14-28(26)41(31)33-23(18-46-33)29-8-13-44-29/h1-7,14-16,23,29-30,33H,8-13,17-18H2,(H,42,43)/t23?,29?,30?,33-/m1/s1
InChIKeyOSQZLJLTKHVTKV-ZEBRNWAGSA-N
XLogP6.33
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.18
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174239279
CID 174040139
CID 174040139
2-[[4-[(2R)-4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167451338
2-[[4-[4-chloro-2-(4-chloro-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 174239304
CID 174040136
CID 174040136
2-[[4-[2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[1-[1-(fluoromethyl)cyclopropyl]ethyl]benzimidazole-5-carboxylic acid
CID 175858364
2-[[4-[2-(4-cyano-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167451382
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451386
2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166095010
2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzoxazol-7-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166094988
2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166935225
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090519

Frequently Asked Questions

What is the IUPAC name of CID 174040057?
The IUPAC name of CID 174040057 (CID 174040057) is not available.
What is the SMILES notation for CID 174040057?
The canonical SMILES for CID 174040057 is O=C(O)c1ccc2nc(CN3CCN(c4cccc5c4OC(c4ccc(Cl)cc4F)C=C5F)CC3)n([C@@H]3[Si]CC3C3CCO3)c2c1.
What is the InChIKey of CID 174040057?
The InChIKey is OSQZLJLTKHVTKV-ZEBRNWAGSA-N. The full InChI is InChI=1S/C34H31ClF2N4O4Si/c35-20-5-6-21(24(36)15-20)30-16-25(37)22-2-1-3-27(32(22)45-30)40-11-9-39(10-12-40)17-31-38-26-7-4-19(34(42)43)14-28(26)41(31)33-23(18-46-33)29-8-13-44-29/h1-7,14-16,23,29-30,33H,8-13,17-18H2,(H,42,43)/t23?,29?,30?,33-/m1/s1.
What are the key properties of CID 174040057?
CID 174040057 has a molecular weight of 661.18 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040057 is sourced from PubChem (CID 174040057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).