5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide

C34H33FN6O5S — CID 71699763

IUPAC5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cncc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c1)n2Cc1ccccc1F
InChIInChI=1S/C34H33FN6O5S/c1-34(2,3)17-31(42)38-25-10-13-29-22(14-25)16-30(41(29)20-21-6-4-5-7-28(21)35)33(44)40-26-15-23(18-37-19-26)32(43)39-24-8-11-27(12-9-24)47(36,45)46/h4-16,18-19H,17,20H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H2,36,45,46)
InChIKeyWQNGXFXGZRSDCB-UHFFFAOYSA-N
MW656.74 g/mol
LogP5.75
Rot. Bonds9

About 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide

5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide (PubChem CID 71699763) has the molecular formula C34H33FN6O5S and a molecular weight of 656.74 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide
PubChem CID71699763
Molecular FormulaC34H33FN6O5S
Molecular Weight656.74 g/mol
Exact Mass656.22
IUPAC Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cncc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c1)n2Cc1ccccc1F
InChIInChI=1S/C34H33FN6O5S/c1-34(2,3)17-31(42)38-25-10-13-29-22(14-25)16-30(41(29)20-21-6-4-5-7-28(21)35)33(44)40-26-15-23(18-37-19-26)32(43)39-24-8-11-27(12-9-24)47(36,45)46/h4-16,18-19H,17,20H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H2,36,45,46)
InChIKeyWQNGXFXGZRSDCB-UHFFFAOYSA-N
XLogP5.75
TPSA165.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide (CID 71699763) is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1cncc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c1)n2Cc1ccccc1F.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide?
The InChIKey is WQNGXFXGZRSDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O5S/c1-34(2,3)17-31(42)38-25-10-13-29-22(14-25)16-30(41(29)20-21-6-4-5-7-28(21)35)33(44)40-26-15-23(18-37-19-26)32(43)39-24-8-11-27(12-9-24)47(36,45)46/h4-16,18-19H,17,20H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)(H2,36,45,46).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide?
5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide has a molecular weight of 656.74 g/mol, XLogP of 5.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-[5-[(4-sulfamoylphenyl)carbamoyl]-3-pyridinyl]indole-2-carboxamide is sourced from PubChem (CID 71699763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).