CID 174147144

C20H18Cl2F6N6O4Si — CID 174147144

IUPAC—
SMILESC[Si]C(COCn1cc(C(F)(F)F)c2c(NCCCOc3nc(Cl)ccc3[N+](=O)[O-])nc(Cl)nc21)C(F)(F)F
InChIInChI=1S/C20H18Cl2F6N6O4Si/c1-39-12(20(26,27)28)8-37-9-33-7-10(19(23,24)25)14-15(31-18(22)32-16(14)33)29-5-2-6-38-17-11(34(35)36)3-4-13(21)30-17/h3-4,7,12H,2,5-6,8-9H2,1H3,(H,29,31,32)
InChIKeyVPTMDLFANQAPKV-UHFFFAOYSA-N
MW619.38 g/mol
LogP6.02
Rot. Bonds12

About CID 174147144

CID 174147144 (PubChem CID 174147144) has the molecular formula C20H18Cl2F6N6O4Si and a molecular weight of 619.38 g/mol.

Molecular Properties

Compound NameCID 174147144
PubChem CID174147144
Molecular FormulaC20H18Cl2F6N6O4Si
Molecular Weight619.38 g/mol
Exact Mass618.04
IUPAC Name—
SMILESC[Si]C(COCn1cc(C(F)(F)F)c2c(NCCCOc3nc(Cl)ccc3[N+](=O)[O-])nc(Cl)nc21)C(F)(F)F
InChIInChI=1S/C20H18Cl2F6N6O4Si/c1-39-12(20(26,27)28)8-37-9-33-7-10(19(23,24)25)14-15(31-18(22)32-16(14)33)29-5-2-6-38-17-11(34(35)36)3-4-13(21)30-17/h3-4,7,12H,2,5-6,8-9H2,1H3,(H,29,31,32)
InChIKeyVPTMDLFANQAPKV-UHFFFAOYSA-N
XLogP6.02
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.38
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 170590010
6-chloro-3-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 43152615
6-chloro-N-(3-methoxypropyl)-3-nitropyridin-2-amine
CID 43153390
6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
CID 106013741
6-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-nitropyridine
CID 104561286
[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)methanone
CID 170590041
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770
N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 115505475
2-[5-[3-[[2-chloro-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]butoxy]-2-fluoro-4-nitrophenyl]-2-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)acetaldehyde
CID 174147143
2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 170590020
2-but-3-enoxy-6-chloro-3-nitropyridine
CID 43152639
6-chloro-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
CID 43591616

Frequently Asked Questions

What is the IUPAC name of CID 174147144?
The IUPAC name of CID 174147144 (CID 174147144) is not available.
What is the SMILES notation for CID 174147144?
The canonical SMILES for CID 174147144 is C[Si]C(COCn1cc(C(F)(F)F)c2c(NCCCOc3nc(Cl)ccc3[N+](=O)[O-])nc(Cl)nc21)C(F)(F)F.
What is the InChIKey of CID 174147144?
The InChIKey is VPTMDLFANQAPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F6N6O4Si/c1-39-12(20(26,27)28)8-37-9-33-7-10(19(23,24)25)14-15(31-18(22)32-16(14)33)29-5-2-6-38-17-11(34(35)36)3-4-13(21)30-17/h3-4,7,12H,2,5-6,8-9H2,1H3,(H,29,31,32).
What are the key properties of CID 174147144?
CID 174147144 has a molecular weight of 619.38 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174147144 is sourced from PubChem (CID 174147144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).