CID 174040174

C33H31Cl2FN4O4Si — CID 174040174

IUPAC—
SMILESC[Si]C(C1CCO1)n1c(CN2CCC(c3cccc4c3OC(c3ccc(Cl)cc3F)C=C4Cl)CC2)nc2ccc(C(=O)O)nc21
InChIInChI=1S/C33H31Cl2FN4O4Si/c1-45-32(27-11-14-43-27)40-29(37-25-7-8-26(33(41)42)38-31(25)40)17-39-12-9-18(10-13-39)20-3-2-4-21-23(35)16-28(44-30(20)21)22-6-5-19(34)15-24(22)36/h2-8,15-16,18,27-28,32H,9-14,17H2,1H3,(H,41,42)
InChIKeyKVUSQFFNRZZFLL-UHFFFAOYSA-N
MW665.63 g/mol
LogP7.05
Rot. Bonds8

About CID 174040174

CID 174040174 (PubChem CID 174040174) has the molecular formula C33H31Cl2FN4O4Si and a molecular weight of 665.63 g/mol.

Molecular Properties

Compound NameCID 174040174
PubChem CID174040174
Molecular FormulaC33H31Cl2FN4O4Si
Molecular Weight665.63 g/mol
Exact Mass664.15
IUPAC Name—
SMILESC[Si]C(C1CCO1)n1c(CN2CCC(c3cccc4c3OC(c3ccc(Cl)cc3F)C=C4Cl)CC2)nc2ccc(C(=O)O)nc21
InChIInChI=1S/C33H31Cl2FN4O4Si/c1-45-32(27-11-14-43-27)40-29(37-25-7-8-26(33(41)42)38-31(25)40)17-39-12-9-18(10-13-39)20-3-2-4-21-23(35)16-28(44-30(20)21)22-6-5-19(34)15-24(22)36/h2-8,15-16,18,27-28,32H,9-14,17H2,1H3,(H,41,42)
InChIKeyKVUSQFFNRZZFLL-UHFFFAOYSA-N
XLogP7.05
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.63
LogP ≤ 57.05
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-[(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-[[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
2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-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 167451412
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-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177373612
2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166819628
2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 175556937
CID 174040139
CID 174040139
2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451481
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451461
1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone
CID 170279522

Frequently Asked Questions

What is the IUPAC name of CID 174040174?
The IUPAC name of CID 174040174 (CID 174040174) is not available.
What is the SMILES notation for CID 174040174?
The canonical SMILES for CID 174040174 is C[Si]C(C1CCO1)n1c(CN2CCC(c3cccc4c3OC(c3ccc(Cl)cc3F)C=C4Cl)CC2)nc2ccc(C(=O)O)nc21.
What is the InChIKey of CID 174040174?
The InChIKey is KVUSQFFNRZZFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2FN4O4Si/c1-45-32(27-11-14-43-27)40-29(37-25-7-8-26(33(41)42)38-31(25)40)17-39-12-9-18(10-13-39)20-3-2-4-21-23(35)16-28(44-30(20)21)22-6-5-19(34)15-24(22)36/h2-8,15-16,18,27-28,32H,9-14,17H2,1H3,(H,41,42).
What are the key properties of CID 174040174?
CID 174040174 has a molecular weight of 665.63 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040174 is sourced from PubChem (CID 174040174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).