tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C34H43ClFN6O5S+ — CID 165372602

IUPACtert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILES[CH2+]C(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(NC(CC[C@@H]3CN(C(=O)OC(C)(C)C)C(C)(C)C3)c3ccc(Cl)cn3)n2)c(F)n1
InChIInChI=1S/C34H42ClFN6O5S/c1-32(2,3)26-17-14-23(29(36)39-26)30(43)41-48(45,46)28-11-9-10-27(40-28)38-25(24-16-13-22(35)19-37-24)15-12-21-18-34(7,8)42(20-21)31(44)47-33(4,5)6/h9-11,13-14,16-17,19,21,25H,1,12,15,18,20H2,2-8H3,(H-,38,40,41,43)/p+1/t21-,25?/m0/s1
InChIKeyQIGBMMKESJCFAK-BWDMCYIDSA-O
MW702.27 g/mol
LogP6.86
Rot. Bonds10

About tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 165372602) has the molecular formula C34H43ClFN6O5S+ and a molecular weight of 702.27 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID165372602
Molecular FormulaC34H43ClFN6O5S+
Molecular Weight702.27 g/mol
Exact Mass701.27
IUPAC Nametert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILES[CH2+]C(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(NC(CC[C@@H]3CN(C(=O)OC(C)(C)C)C(C)(C)C3)c3ccc(Cl)cn3)n2)c(F)n1
InChIInChI=1S/C34H42ClFN6O5S/c1-32(2,3)26-17-14-23(29(36)39-26)30(43)41-48(45,46)28-11-9-10-27(40-28)38-25(24-16-13-22(35)19-37-24)15-12-21-18-34(7,8)42(20-21)31(44)47-33(4,5)6/h9-11,13-14,16-17,19,21,25H,1,12,15,18,20H2,2-8H3,(H-,38,40,41,43)/p+1/t21-,25?/m0/s1
InChIKeyQIGBMMKESJCFAK-BWDMCYIDSA-O
XLogP6.86
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.27
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 146576457
US11377438, Example 160
CID 146576895
US20240417387, Example 028
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US20240417387, Example 026
CID 171775335
US20240417387, Example 029
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US20240417387, Example 027
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tert-butyl N-[[6-[5-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridine-3-carbonyl]-2-pyridinyl]-6-fluorocyclohexa-2,4-dien-1-yl]methyl]carbamate
CID 68810857
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide
CID 121253076
N-[6-[[6-(trifluoromethyl)pyridin-2-yl]methylamino]pyridin-2-yl]sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121253146
N-[(2-amino-3-pyridyl)sulfonyl]-6-(6-fluoro-2-pyridyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121253626
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(6-fluoro-3-pyridinyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121260795
N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 130203103

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 165372602) is tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is [CH2+]C(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(NC(CC[C@@H]3CN(C(=O)OC(C)(C)C)C(C)(C)C3)c3ccc(Cl)cn3)n2)c(F)n1.
What is the InChIKey of tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is QIGBMMKESJCFAK-BWDMCYIDSA-O. The full InChI is InChI=1S/C34H42ClFN6O5S/c1-32(2,3)26-17-14-23(29(36)39-26)30(43)41-48(45,46)28-11-9-10-27(40-28)38-25(24-16-13-22(35)19-37-24)15-12-21-18-34(7,8)42(20-21)31(44)47-33(4,5)6/h9-11,13-14,16-17,19,21,25H,1,12,15,18,20H2,2-8H3,(H-,38,40,41,43)/p+1/t21-,25?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 702.27 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-(5-chloro-2-pyridinyl)-3-[[6-[[2-fluoro-6-(2-methylpropan-2-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165372602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).