[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate

C27H24F5N3O4S — CID 59762377

IUPAC[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2n1C(C)c1ccccn1
InChIInChI=1S/C27H24F5N3O4S/c1-15(2)25-24(26(36)34-14-17-7-10-20(28)21(29)12-17)19-9-8-18(39-40(37,38)27(30,31)32)13-23(19)35(25)16(3)22-6-4-5-11-33-22/h4-13,15-16H,14H2,1-3H3,(H,34,36)
InChIKeyQIOFLKKZTFCSLE-UHFFFAOYSA-N
MW581.56 g/mol
LogP6.21
Rot. Bonds8

About [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate

[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate (PubChem CID 59762377) has the molecular formula C27H24F5N3O4S and a molecular weight of 581.56 g/mol. Its IUPAC name is [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate
PubChem CID59762377
Molecular FormulaC27H24F5N3O4S
Molecular Weight581.56 g/mol
Exact Mass581.14
IUPAC Name[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2n1C(C)c1ccccn1
InChIInChI=1S/C27H24F5N3O4S/c1-15(2)25-24(26(36)34-14-17-7-10-20(28)21(29)12-17)19-9-8-18(39-40(37,38)27(30,31)32)13-23(19)35(25)16(3)22-6-4-5-11-33-22/h4-13,15-16H,14H2,1-3H3,(H,34,36)
InChIKeyQIOFLKKZTFCSLE-UHFFFAOYSA-N
XLogP6.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropoxy)-2-propan-2-ylindole-3-carboxamide
CID 25059746
N-[(3,4-difluorophenyl)methyl]-6-(methoxyiminomethyl)-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 74959745
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-hexoxy-2-propan-2-ylindole-3-carboxamide
CID 25059747
N-[(3,4-difluorophenyl)methyl]-5-methoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[3,2-c]pyridin-5-ium-3-carboxamide
CID 91366528
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methyl-2-propan-2-ylindole-3-carboxamide
CID 59762391
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)-6-pyrrolidin-1-ylindole-3-carboxamide
CID 59762314
N-[(3,4-difluorophenyl)methyl]-5-hydroxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 44610499
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(1H-pyrazol-5-yl)-1-(pyridin-2-ylmethyl)indole-3-carboxamide
CID 59762428
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(hydroxyiminomethyl)-2-propan-2-ylindole-3-carboxamide
CID 72555271
N-[(3,4-difluorophenyl)methyl]-1-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide
CID 59762429
N-[(3,4-difluorophenyl)methyl]-6-propan-2-yloxy-1-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxamide
CID 59762441
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(2-methylpropanoylamino)-2-propan-2-ylindole-3-carboxamide
CID 59762286

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate (CID 59762377) is [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2n1C(C)c1ccccn1.
What is the InChIKey of [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate?
The InChIKey is QIOFLKKZTFCSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N3O4S/c1-15(2)25-24(26(36)34-14-17-7-10-20(28)21(29)12-17)19-9-8-18(39-40(37,38)27(30,31)32)13-23(19)35(25)16(3)22-6-4-5-11-33-22/h4-13,15-16H,14H2,1-3H3,(H,34,36).
What are the key properties of [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate?
[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate has a molecular weight of 581.56 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(1-pyridin-2-ylethyl)indol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59762377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).