N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane

C35H48BrFN6O3S — CID 156639270

IUPACN-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane
SMILESCC(C)(C)c1ccc(C(=O)NSc2cccc(NC(CCC3CN(C=O)C(C)(C)C3)c3ccc(Br)cn3)n2)c(F)n1.COC(C)(C)C
InChIInChI=1S/C30H36BrFN6O2S.C5H12O/c1-29(2,3)24-14-11-21(27(32)35-24)28(40)37-41-26-8-6-7-25(36-26)34-23(22-13-10-20(31)16-33-22)12-9-19-15-30(4,5)38(17-19)18-39;1-5(2,3)6-4/h6-8,10-11,13-14,16,18-19,23H,9,12,15,17H2,1-5H3,(H,34,36)(H,37,40);1-4H3
InChIKeyMRQWNDQIOMUZOQ-UHFFFAOYSA-N
MW731.78 g/mol
LogP8.13
Rot. Bonds10

About N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane

N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane (PubChem CID 156639270) has the molecular formula C35H48BrFN6O3S and a molecular weight of 731.78 g/mol. Its IUPAC name is N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane.

Molecular Properties

Compound NameN-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane
PubChem CID156639270
Molecular FormulaC35H48BrFN6O3S
Molecular Weight731.78 g/mol
Exact Mass730.27
IUPAC NameN-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane
SMILESCC(C)(C)c1ccc(C(=O)NSc2cccc(NC(CCC3CN(C=O)C(C)(C)C3)c3ccc(Br)cn3)n2)c(F)n1.COC(C)(C)C
InChIInChI=1S/C30H36BrFN6O2S.C5H12O/c1-29(2,3)24-14-11-21(27(32)35-24)28(40)37-41-26-8-6-7-25(36-26)34-23(22-13-10-20(31)16-33-22)12-9-19-15-30(4,5)38(17-19)18-39;1-5(2,3)6-4/h6-8,10-11,13-14,16,18-19,23H,9,12,15,17H2,1-5H3,(H,34,36)(H,37,40);1-4H3
InChIKeyMRQWNDQIOMUZOQ-UHFFFAOYSA-N
XLogP8.13
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.78
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane with MolForge

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Related Compounds

tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639377
tert-butyl 4-[3-[[2-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2,3,4,5-tetrahydropyridin-6-yl]amino]-3-(5-chloro-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639348
4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 156639423
tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(6-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
CID 167693966
CID 174029061
CID 174029061
tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428666
tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428301
2-bromo-5-tert-butylpyridine;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl (4S)-4-[3-(5-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl N-(5-tert-butyl-2-pyridinyl)carbamate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;5-tert-butylpyridin-2-amine
CID 167623617
tert-butyl 4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-yl-2-oxoethoxy)pyrazol-1-yl]pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428725
N-[[6-[3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)propyl-cyclohexa-1,5-dien-1-ylamino]-2-pyridinyl]sulfanyl]-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;formic acid
CID 156639696
2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
CID 139428811
CID 156639620
CID 156639620

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane?
The IUPAC name of N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane (CID 156639270) is N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane.
What is the SMILES notation for N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane?
The canonical SMILES for N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane is CC(C)(C)c1ccc(C(=O)NSc2cccc(NC(CCC3CN(C=O)C(C)(C)C3)c3ccc(Br)cn3)n2)c(F)n1.COC(C)(C)C.
What is the InChIKey of N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane?
The InChIKey is MRQWNDQIOMUZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrFN6O2S.C5H12O/c1-29(2,3)24-14-11-21(27(32)35-24)28(40)37-41-26-8-6-7-25(36-26)34-23(22-13-10-20(31)16-33-22)12-9-19-15-30(4,5)38(17-19)18-39;1-5(2,3)6-4/h6-8,10-11,13-14,16,18-19,23H,9,12,15,17H2,1-5H3,(H,34,36)(H,37,40);1-4H3.
What are the key properties of N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane?
N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane has a molecular weight of 731.78 g/mol, XLogP of 8.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[1-(5-bromo-2-pyridinyl)-3-(1-formyl-5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 156639270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).