2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide

C25H31FN4O3S — CID 66731181

IUPAC2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide
SMILESCCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)nc1)n2[C@@H](C)C1CC1
InChIInChI=1S/C25H31FN4O3S/c1-6-15-11-20-18(12-19(15)26)22(24(27)31)23(30(20)14(2)16-7-8-16)17-9-10-21(28-13-17)29-34(32,33)25(3,4)5/h9-14,16H,6-8H2,1-5H3,(H2,27,31)(H,28,29)/t14-/m0/s1
InChIKeyGMBVFKGVHNTSPR-AWEZNQCLSA-N
MW486.61 g/mol
LogP5.01
Rot. Bonds7

About 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide

2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide (PubChem CID 66731181) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide.

Molecular Properties

Compound Name2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide
PubChem CID66731181
Molecular FormulaC25H31FN4O3S
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC Name2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide
SMILESCCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)nc1)n2[C@@H](C)C1CC1
InChIInChI=1S/C25H31FN4O3S/c1-6-15-11-20-18(12-19(15)26)22(24(27)31)23(30(20)14(2)16-7-8-16)17-9-10-21(28-13-17)29-34(32,33)25(3,4)5/h9-14,16H,6-8H2,1-5H3,(H2,27,31)(H,28,29)/t14-/m0/s1
InChIKeyGMBVFKGVHNTSPR-AWEZNQCLSA-N
XLogP5.01
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide?
The IUPAC name of 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide (CID 66731181) is 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide.
What is the SMILES notation for 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide?
The canonical SMILES for 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide is CCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)nc1)n2[C@@H](C)C1CC1.
What is the InChIKey of 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide?
The InChIKey is GMBVFKGVHNTSPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-6-15-11-20-18(12-19(15)26)22(24(27)31)23(30(20)14(2)16-7-8-16)17-9-10-21(28-13-17)29-34(32,33)25(3,4)5/h9-14,16H,6-8H2,1-5H3,(H2,27,31)(H,28,29)/t14-/m0/s1.
What are the key properties of 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide?
2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide has a molecular weight of 486.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-[(1S)-1-cyclopropylethyl]-6-ethyl-5-fluoroindole-3-carboxamide is sourced from PubChem (CID 66731181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).