CID 169169178

C38H34ClFN7O3Si — CID 169169178

IUPAC—
SMILESCc1cc(C(=O)Nc2ccc3c(c2)nc(CN2CC=C(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@]2([Si])CCO2)cc2cn[nH]c12
InChIInChI=1S/C38H34ClFN7O3Si/c1-23-15-26(16-27-19-41-45-36(23)27)37(48)42-29-7-8-33-32(18-29)43-34(47(33)22-38(51)11-14-50-38)20-46-12-9-24(10-13-46)31-3-2-4-35(44-31)49-21-25-5-6-28(39)17-30(25)40/h2-9,15-19H,10-14,20-22H2,1H3,(H,41,45)(H,42,48)/t38-/m1/s1
InChIKeyFZOJASWKPXOOPY-KXQOOQHDSA-N
MW719.27 g/mol
LogP6.81
Rot. Bonds10

About CID 169169178

CID 169169178 (PubChem CID 169169178) has the molecular formula C38H34ClFN7O3Si and a molecular weight of 719.27 g/mol.

Molecular Properties

Compound NameCID 169169178
PubChem CID169169178
Molecular FormulaC38H34ClFN7O3Si
Molecular Weight719.27 g/mol
Exact Mass718.22
IUPAC Name—
SMILESCc1cc(C(=O)Nc2ccc3c(c2)nc(CN2CC=C(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@]2([Si])CCO2)cc2cn[nH]c12
InChIInChI=1S/C38H34ClFN7O3Si/c1-23-15-26(16-27-19-41-45-36(23)27)37(48)42-29-7-8-33-32(18-29)43-34(47(33)22-38(51)11-14-50-38)20-46-12-9-24(10-13-46)31-3-2-4-35(44-31)49-21-25-5-6-28(39)17-30(25)40/h2-9,15-19H,10-14,20-22H2,1H3,(H,41,45)(H,42,48)/t38-/m1/s1
InChIKeyFZOJASWKPXOOPY-KXQOOQHDSA-N
XLogP6.81
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.27
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 169168614
CID 169168614
N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide
CID 170129206
3-acetyl-N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2,3-dihydro-1H-indazole-5-carboxamide
CID 169169205
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-methyl-1-[(2-methylsulfanyloxetan-2-yl)methyl]benzimidazol-5-amine
CID 169168987
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678504
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172559414
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4-fluoro-3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678528
N-[2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
CID 170135179
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(4H-imidazo[4,5-d][1,3]oxazol-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678752
N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide
CID 169038189
N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-7-(trifluoromethyl)spiro[1H-indole-3,1'-cyclopropane]-5-carboxamide
CID 168678639
N-[2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-3-methyl-2H-indazole-5-carboxamide
CID 168678551

Frequently Asked Questions

What is the IUPAC name of CID 169169178?
The IUPAC name of CID 169169178 (CID 169169178) is not available.
What is the SMILES notation for CID 169169178?
The canonical SMILES for CID 169169178 is Cc1cc(C(=O)Nc2ccc3c(c2)nc(CN2CC=C(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@]2([Si])CCO2)cc2cn[nH]c12.
What is the InChIKey of CID 169169178?
The InChIKey is FZOJASWKPXOOPY-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H34ClFN7O3Si/c1-23-15-26(16-27-19-41-45-36(23)27)37(48)42-29-7-8-33-32(18-29)43-34(47(33)22-38(51)11-14-50-38)20-46-12-9-24(10-13-46)31-3-2-4-35(44-31)49-21-25-5-6-28(39)17-30(25)40/h2-9,15-19H,10-14,20-22H2,1H3,(H,41,45)(H,42,48)/t38-/m1/s1.
What are the key properties of CID 169169178?
CID 169169178 has a molecular weight of 719.27 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169169178 is sourced from PubChem (CID 169169178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).