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

C34H42ClF3N4O5SSi — CID 58268256

IUPAC4-chloro-N-(methoxymethyl)-N-[5-(methoxymethyl)-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCc1cnc(C(=O)c2c(C)cnc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)c(N(COC)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C34H42ClF3N4O5SSi/c1-20(2)49(21(3)4,22(5)6)42-13-12-26-30(23(7)16-40-33(26)42)32(43)31-29(14-24(17-39-31)18-46-8)41(19-47-9)48(44,45)25-10-11-28(35)27(15-25)34(36,37)38/h10-17,20-22H,18-19H2,1-9H3
InChIKeyLVPPHVZBPFGHCN-UHFFFAOYSA-N
MW739.33 g/mol
LogP8.61
Rot. Bonds13

About 4-chloro-N-(methoxymethyl)-N-[5-(methoxymethyl)-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-(methoxymethyl)-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268256) has the molecular formula C34H42ClF3N4O5SSi and a molecular weight of 739.33 g/mol. Its IUPAC name is 4-chloro-N-(methoxymethyl)-N-[5-(methoxymethyl)-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-(methoxymethyl)-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268256
Molecular FormulaC34H42ClF3N4O5SSi
Molecular Weight739.33 g/mol
Exact Mass738.23
IUPAC Name4-chloro-N-(methoxymethyl)-N-[5-(methoxymethyl)-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCc1cnc(C(=O)c2c(C)cnc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)c(N(COC)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C34H42ClF3N4O5SSi/c1-20(2)49(21(3)4,22(5)6)42-13-12-26-30(23(7)16-40-33(26)42)32(43)31-29(14-24(17-39-31)18-46-8)41(19-47-9)48(44,45)25-10-11-28(35)27(15-25)34(36,37)38/h10-17,20-22H,18-19H2,1-9H3
InChIKeyLVPPHVZBPFGHCN-UHFFFAOYSA-N
XLogP8.61
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.33
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(methoxymethyl)-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-(methoxymethyl)-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268256) is 4-chloro-N-(methoxymethyl)-N-[5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COCc1cnc(C(=O)c2c(C)cnc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)c(N(COC)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-N-(methoxymethyl)-N-[5-(methoxymethyl)-2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LVPPHVZBPFGHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClF3N4O5SSi/c1-20(2)49(21(3)4,22(5)6)42-13-12-26-30(23(7)16-40-33(26)42)32(43)31-29(14-24(17-39-31)18-46-8)41(19-47-9)48(44,45)25-10-11-28(35)27(15-25)34(36,37)38/h10-17,20-22H,18-19H2,1-9H3.
What are the key properties of 4-chloro-N-(methoxymethyl)-N-[5-(methoxymethyl)-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-(methoxymethyl)-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 739.33 g/mol, XLogP of 8.61, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(methoxymethyl)-N-[5-(methoxymethyl)-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 58268256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).