2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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

C40H49Br2FN10O6S2 — CID 159606753

IUPAC2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@H](CCCN)CN1c1nc(Br)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C20H25BrFN5O3S.C20H24BrN5O3S/c1-20(2)11-13(5-4-10-23)12-27(20)18-14(8-9-15(21)24-18)19(28)26-31(29,30)17-7-3-6-16(22)25-17;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13/h3,6-9,13H,4-5,10-12,23H2,1-2H3,(H,26,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27)/t2*13-/m00/s1
InChIKeyMMEDDWNDJMIFHG-CHNGVTQJSA-N
MW1008.84 g/mol
LogP6.01
Rot. Bonds7

About 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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

2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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 (PubChem CID 159606753) has the molecular formula C40H49Br2FN10O6S2 and a molecular weight of 1008.84 g/mol. Its IUPAC name is 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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 Properties

Compound Name2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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
PubChem CID159606753
Molecular FormulaC40H49Br2FN10O6S2
Molecular Weight1008.84 g/mol
Exact Mass1006.16
IUPAC Name2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@H](CCCN)CN1c1nc(Br)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C20H25BrFN5O3S.C20H24BrN5O3S/c1-20(2)11-13(5-4-10-23)12-27(20)18-14(8-9-15(21)24-18)19(28)26-31(29,30)17-7-3-6-16(22)25-17;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13/h3,6-9,13H,4-5,10-12,23H2,1-2H3,(H,26,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27)/t2*13-/m00/s1
InChIKeyMMEDDWNDJMIFHG-CHNGVTQJSA-N
XLogP6.01
TPSA222.57 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.84
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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 with MolForge

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Related Compounds

Preparation of (14S)-8-{3-[(4,4-difluorocyclohexyl)methyl]-2-oxoimidazolidin-1-yl}-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400107
N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121253317
3-[(3S)-1-[6-bromo-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamic acid
CID 156064716
3-[1-[6-Bromo-3-[(6-fluoro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5,5-dimethylpyrrolidin-3-yl]propylcarbamic acid
CID 156064717
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
(4S)-4-[3-(6-bromo-2-pyridinyl)-3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 156070214
N-[[6-[[1-(6-bromo-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide
CID 156070678

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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?
The IUPAC name of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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 159606753) is 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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.
What is the SMILES notation for 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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?
The canonical SMILES for 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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 is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@H](CCCN)CN1c1nc(Br)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1.
What is the InChIKey of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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?
The InChIKey is MMEDDWNDJMIFHG-CHNGVTQJSA-N. The full InChI is InChI=1S/C20H25BrFN5O3S.C20H24BrN5O3S/c1-20(2)11-13(5-4-10-23)12-27(20)18-14(8-9-15(21)24-18)19(28)26-31(29,30)17-7-3-6-16(22)25-17;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13/h3,6-9,13H,4-5,10-12,23H2,1-2H3,(H,26,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27)/t2*13-/m00/s1.
What are the key properties of 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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?
2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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 has a molecular weight of 1008.84 g/mol, XLogP of 6.01, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidin-1-yl]-6-bromo-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide;(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-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 is sourced from PubChem (CID 159606753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).