4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C33H40ClF3N4O4SSi — CID 58268058

IUPAC4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(C)cnc1C(=O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C33H40ClF3N4O4SSi/c1-19(2)47(20(3)4,21(5)6)41-13-12-25-29(23(8)17-39-32(25)41)31(42)30-28(14-22(7)16-38-30)40(18-45-9)46(43,44)24-10-11-27(34)26(15-24)33(35,36)37/h10-17,19-21H,18H2,1-9H3
InChIKeyYUKBSMJFNYWFTL-UHFFFAOYSA-N
MW709.31 g/mol
LogP8.77
Rot. Bonds11

About 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268058) has the molecular formula C33H40ClF3N4O4SSi and a molecular weight of 709.31 g/mol. Its IUPAC name is 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268058
Molecular FormulaC33H40ClF3N4O4SSi
Molecular Weight709.31 g/mol
Exact Mass708.22
IUPAC Name4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(C)cnc1C(=O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C33H40ClF3N4O4SSi/c1-19(2)47(20(3)4,21(5)6)41-13-12-25-29(23(8)17-39-32(25)41)31(42)30-28(14-22(7)16-38-30)40(18-45-9)46(43,44)24-10-11-27(34)26(15-24)33(35,36)37/h10-17,19-21H,18H2,1-9H3
InChIKeyYUKBSMJFNYWFTL-UHFFFAOYSA-N
XLogP8.77
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.31
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268058) is 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(C)cnc1C(=O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YUKBSMJFNYWFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClF3N4O4SSi/c1-19(2)47(20(3)4,21(5)6)41-13-12-25-29(23(8)17-39-32(25)41)31(42)30-28(14-22(7)16-38-30)40(18-45-9)46(43,44)24-10-11-27(34)26(15-24)33(35,36)37/h10-17,19-21H,18H2,1-9H3.
What are the key properties of 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 709.31 g/mol, XLogP of 8.77, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(methoxymethyl)-N-[5-methyl-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).