CID 169168614

C37H33ClFN8O3Si — CID 169168614

IUPAC—
SMILESCc1[nH]nc2ncc(NC(=O)c3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@]3([Si])CCO3)cc12
InChIInChI=1S/C37H33ClFN8O3Si/c1-22-28-17-27(18-40-35(28)45-44-22)41-36(48)24-6-8-32-31(15-24)42-33(47(32)21-37(51)11-14-50-37)19-46-12-9-23(10-13-46)30-3-2-4-34(43-30)49-20-25-5-7-26(38)16-29(25)39/h2-9,15-18H,10-14,19-21H2,1H3,(H,41,48)(H,40,44,45)/t37-/m1/s1
InChIKeyDGHYYHYLTZOKEF-DIPNUNPCSA-N
MW720.26 g/mol
LogP6.21
Rot. Bonds10

About CID 169168614

CID 169168614 (PubChem CID 169168614) has the molecular formula C37H33ClFN8O3Si and a molecular weight of 720.26 g/mol.

Molecular Properties

Compound NameCID 169168614
PubChem CID169168614
Molecular FormulaC37H33ClFN8O3Si
Molecular Weight720.26 g/mol
Exact Mass719.21
IUPAC Name—
SMILESCc1[nH]nc2ncc(NC(=O)c3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@]3([Si])CCO3)cc12
InChIInChI=1S/C37H33ClFN8O3Si/c1-22-28-17-27(18-40-35(28)45-44-22)41-36(48)24-6-8-32-31(15-24)42-33(47(32)21-37(51)11-14-50-37)19-46-12-9-23(10-13-46)30-3-2-4-34(43-30)49-20-25-5-7-26(38)16-29(25)39/h2-9,15-18H,10-14,19-21H2,1H3,(H,41,48)(H,40,44,45)/t37-/m1/s1
InChIKeyDGHYYHYLTZOKEF-DIPNUNPCSA-N
XLogP6.21
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.26
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 169169178
CID 169169178
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]piperidin-1-yl]methyl]-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 168678432
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
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
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]-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-(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-[(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
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[(7Z)-1,4-dihydro-1,3,6-triazocin-5-yl]-1-methylbenzimidazole-5-carboxamide;oxetane
CID 169168648
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(4H-thieno[3,2-b]pyrrol-2-yl)benzimidazole-5-carboxamide
CID 168678750

Frequently Asked Questions

What is the IUPAC name of CID 169168614?
The IUPAC name of CID 169168614 (CID 169168614) is not available.
What is the SMILES notation for CID 169168614?
The canonical SMILES for CID 169168614 is Cc1[nH]nc2ncc(NC(=O)c3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@]3([Si])CCO3)cc12.
What is the InChIKey of CID 169168614?
The InChIKey is DGHYYHYLTZOKEF-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H33ClFN8O3Si/c1-22-28-17-27(18-40-35(28)45-44-22)41-36(48)24-6-8-32-31(15-24)42-33(47(32)21-37(51)11-14-50-37)19-46-12-9-23(10-13-46)30-3-2-4-34(43-30)49-20-25-5-7-26(38)16-29(25)39/h2-9,15-18H,10-14,19-21H2,1H3,(H,41,48)(H,40,44,45)/t37-/m1/s1.
What are the key properties of CID 169168614?
CID 169168614 has a molecular weight of 720.26 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169168614 is sourced from PubChem (CID 169168614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).