6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane

C30H33BrFN5O3S — CID 156638822

IUPAC6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane
SMILESCC.CC1(C)CC(CCCN2C(=O)c3ccccc3C2=O)CN1c1nc(Br)ccc1C(=O)NSc1cccc(F)n1
InChIInChI=1S/C28H27BrFN5O3S.C2H6/c1-28(2)15-17(7-6-14-34-26(37)18-8-3-4-9-19(18)27(34)38)16-35(28)24-20(12-13-21(29)31-24)25(36)33-39-23-11-5-10-22(30)32-23;1-2/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,33,36);1-2H3
InChIKeyKRSCWFNCTYPKNZ-UHFFFAOYSA-N
MW642.60 g/mol
LogP6.52
Rot. Bonds8

About 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane

6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane (PubChem CID 156638822) has the molecular formula C30H33BrFN5O3S and a molecular weight of 642.60 g/mol. Its IUPAC name is 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane.

Molecular Properties

Compound Name6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane
PubChem CID156638822
Molecular FormulaC30H33BrFN5O3S
Molecular Weight642.60 g/mol
Exact Mass641.15
IUPAC Name6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane
SMILESCC.CC1(C)CC(CCCN2C(=O)c3ccccc3C2=O)CN1c1nc(Br)ccc1C(=O)NSc1cccc(F)n1
InChIInChI=1S/C28H27BrFN5O3S.C2H6/c1-28(2)15-17(7-6-14-34-26(37)18-8-3-4-9-19(18)27(34)38)16-35(28)24-20(12-13-21(29)31-24)25(36)33-39-23-11-5-10-22(30)32-23;1-2/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,33,36);1-2H3
InChIKeyKRSCWFNCTYPKNZ-UHFFFAOYSA-N
XLogP6.52
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-6-bromo-2-(4-(3-(1,3-dioxoisoindolin-2-yl)propyl)-2,2-dimethylpyrrolidin-1-yl)nicotinamide
CID 156064734
N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121252221
6-bromo-2-[(4S)-4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
CID 156064727
6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
CID 156064728
(S)-2-(4-(3-Aminopropyl)-2,2-dimethylpyrrolidin-1-yl)-6-bromo-N-((6-fluoropyridin-2-yl)sulfonyl)nicotinamide
CID 156064743
2-[4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
CID 156064745
tert-butyl N-[3-[(3S)-1-[6-bromo-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156064748
tert-butyl N-[3-[1-[6-bromo-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156064749
2-[4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide
CID 156079632
N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide
CID 156089171
(14S)-7-benzyl-8-fluoro-12,12-dimethyl-2-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
CID 156089812
6-bromo-2-[(4S)-2,2-dimethyl-4-[3-(methylamino)propyl]pyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
CID 156092174

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane?
The IUPAC name of 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane (CID 156638822) is 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane.
What is the SMILES notation for 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane?
The canonical SMILES for 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane is CC.CC1(C)CC(CCCN2C(=O)c3ccccc3C2=O)CN1c1nc(Br)ccc1C(=O)NSc1cccc(F)n1.
What is the InChIKey of 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane?
The InChIKey is KRSCWFNCTYPKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrFN5O3S.C2H6/c1-28(2)15-17(7-6-14-34-26(37)18-8-3-4-9-19(18)27(34)38)16-35(28)24-20(12-13-21(29)31-24)25(36)33-39-23-11-5-10-22(30)32-23;1-2/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H,33,36);1-2H3.
What are the key properties of 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane?
6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane has a molecular weight of 642.60 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethylpyrrolidin-1-yl]-N-[(6-fluoro-2-pyridinyl)sulfanyl]pyridine-3-carboxamide;ethane is sourced from PubChem (CID 156638822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).