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

C34H45F3N4O4SSi — CID 58268278

IUPACN-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-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(C)c(C(F)(F)F)c1
InChIInChI=1S/C34H45F3N4O4SSi/c1-20(2)47(21(3)4,22(5)6)41-14-13-27-30(25(9)18-39-33(27)41)32(42)31-29(15-23(7)17-38-31)40(19-45-10)46(43,44)26-12-11-24(8)28(16-26)34(35,36)37/h11-18,20-22,32,42H,19H2,1-10H3
InChIKeyJVLOAIHWEAHMRM-UHFFFAOYSA-N
MW690.91 g/mol
LogP8.28
Rot. Bonds11

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

N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268278) has the molecular formula C34H45F3N4O4SSi and a molecular weight of 690.91 g/mol. Its IUPAC name is N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268278
Molecular FormulaC34H45F3N4O4SSi
Molecular Weight690.91 g/mol
Exact Mass690.29
IUPAC NameN-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-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(C)c(C(F)(F)F)c1
InChIInChI=1S/C34H45F3N4O4SSi/c1-20(2)47(21(3)4,22(5)6)41-14-13-27-30(25(9)18-39-33(27)41)32(42)31-29(15-23(7)17-38-31)40(19-45-10)46(43,44)26-12-11-24(8)28(16-26)34(35,36)37/h11-18,20-22,32,42H,19H2,1-10H3
InChIKeyJVLOAIHWEAHMRM-UHFFFAOYSA-N
XLogP8.28
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.91
LogP ≤ 58.28
H-Bond Donors ≤ 51
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 N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 58268278) is N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-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(C)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JVLOAIHWEAHMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N4O4SSi/c1-20(2)47(21(3)4,22(5)6)41-14-13-27-30(25(9)18-39-33(27)41)32(42)31-29(15-23(7)17-38-31)40(19-45-10)46(43,44)26-12-11-24(8)28(16-26)34(35,36)37/h11-18,20-22,32,42H,19H2,1-10H3.
What are the key properties of N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 690.91 g/mol, XLogP of 8.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).