2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone

C75H102N12O9S3 — CID 159088236

IUPAC2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CC3)C2(C)C)n1
InChIInChI=1S/3C25H34N4O3S/c3*1-24(2,3)20-12-11-17(19(30)15-33(31,32)22-8-6-7-21(26)28-22)23(27-20)29-14-13-18(16-9-10-16)25(29,4)5/h3*6-8,11-12,16,18H,9-10,13-15H2,1-5H3,(H2,26,28)
InChIKeyKBSLXHRNNUQPSY-UHFFFAOYSA-N
MW1411.92 g/mol
LogP12.08
Rot. Bonds18

About 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone (PubChem CID 159088236) has the molecular formula C75H102N12O9S3 and a molecular weight of 1411.92 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone
PubChem CID159088236
Molecular FormulaC75H102N12O9S3
Molecular Weight1411.92 g/mol
Exact Mass1410.71
IUPAC Name2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CC3)C2(C)C)n1
InChIInChI=1S/3C25H34N4O3S/c3*1-24(2,3)20-12-11-17(19(30)15-33(31,32)22-8-6-7-21(26)28-22)23(27-20)29-14-13-18(16-9-10-16)25(29,4)5/h3*6-8,11-12,16,18H,9-10,13-15H2,1-5H3,(H2,26,28)
InChIKeyKBSLXHRNNUQPSY-UHFFFAOYSA-N
XLogP12.08
TPSA318.75 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.92
LogP ≤ 512.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone with MolForge

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Related Compounds

N-[(6-amino-2-pyridinyl)sulfonyl]-6-(2-bicyclo[2.2.1]heptanyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-[(E)-2-cyclopropylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 160627443
(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;molecular hydrogen
CID 167698010
2-[(6-Amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]-3-pyridinyl]ethanone
CID 158211677
N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 158359835
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 159861816
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-[ethyl(methyl)amino]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-[methyl(propan-2-yl)amino]-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(propan-2-ylamino)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 160295125
2-[(6-Amino-2-pyridinyl)sulfonyl]-1-[6-[2-methyl-6-[methyl(2-methylpropyl)amino]-3-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone;molecular hydrogen
CID 160418652
1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen
CID 161045992
6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-(2,2,4,4-tetramethylpyrrolidin-1-yl)pyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3,5-dimethylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 161083316
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 161321184
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[1-(2,2-dimethylbutanoyl)-3,6-dihydro-2H-pyridin-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(6-amino-2-pyridinyl)sulfonyl]-6-(1,2,3,6-tetrahydropyridin-5-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 161714965
2-[(6-Amino-2-pyridinyl)sulfonyl]-1-[6-[2-[methyl(2-methylpropyl)amino]-4-pyridinyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone;molecular hydrogen
CID 161944479

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone (CID 159088236) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone is CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CC3)C2(C)C)n1.
What is the InChIKey of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone?
The InChIKey is KBSLXHRNNUQPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H34N4O3S/c3*1-24(2,3)20-12-11-17(19(30)15-33(31,32)22-8-6-7-21(26)28-22)23(27-20)29-14-13-18(16-9-10-16)25(29,4)5/h3*6-8,11-12,16,18H,9-10,13-15H2,1-5H3,(H2,26,28).
What are the key properties of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone?
2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 1411.92 g/mol, XLogP of 12.08, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-tert-butyl-2-(3-cyclopropyl-2,2-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 159088236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).