2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide

C25H28F3N3O3S — CID 127037345

IUPAC2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3c(F)cc(C(F)F)cc3n2C2CCCC2)cc1
InChIInChI=1S/C25H28F3N3O3S/c1-25(2,3)35(33,34)30-16-10-8-14(9-11-16)22-21(24(29)32)20-18(26)12-15(23(27)28)13-19(20)31(22)17-6-4-5-7-17/h8-13,17,23,30H,4-7H2,1-3H3,(H2,29,32)
InChIKeyVBNMGZASSLAZTB-UHFFFAOYSA-N
MW507.58 g/mol
LogP6.14
Rot. Bonds6

About 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide

2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide (PubChem CID 127037345) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide.

Molecular Properties

Compound Name2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide
PubChem CID127037345
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Name2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3c(F)cc(C(F)F)cc3n2C2CCCC2)cc1
InChIInChI=1S/C25H28F3N3O3S/c1-25(2,3)35(33,34)30-16-10-8-14(9-11-16)22-21(24(29)32)20-18(26)12-15(23(27)28)13-19(20)31(22)17-6-4-5-7-17/h8-13,17,23,30H,4-7H2,1-3H3,(H2,29,32)
InChIKeyVBNMGZASSLAZTB-UHFFFAOYSA-N
XLogP6.14
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide?
The IUPAC name of 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide (CID 127037345) is 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide.
What is the SMILES notation for 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide?
The canonical SMILES for 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide is CC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3c(F)cc(C(F)F)cc3n2C2CCCC2)cc1.
What is the InChIKey of 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide?
The InChIKey is VBNMGZASSLAZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-25(2,3)35(33,34)30-16-10-8-14(9-11-16)22-21(24(29)32)20-18(26)12-15(23(27)28)13-19(20)31(22)17-6-4-5-7-17/h8-13,17,23,30H,4-7H2,1-3H3,(H2,29,32).
What are the key properties of 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide?
2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide has a molecular weight of 507.58 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylsulfonylamino)phenyl]-1-cyclopentyl-6-(difluoromethyl)-4-fluoroindole-3-carboxamide is sourced from PubChem (CID 127037345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).