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

C34H48ClFN6O3S — CID 156639348

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC(CCC(NC2=NC(SNC(=O)c3ccc(C(C)(C)C)nc3F)CCC2)c2ccc(Cl)cn2)CC1(C)C
InChIInChI=1S/C34H48ClFN6O3S/c1-32(2,3)26-17-14-23(29(36)39-26)30(43)41-46-28-11-9-10-27(40-28)38-25(24-16-13-22(35)19-37-24)15-12-21-18-34(7,8)42(20-21)31(44)45-33(4,5)6/h13-14,16-17,19,21,25,28H,9-12,15,18,20H2,1-8H3,(H,38,40)(H,41,43)
InChIKeyZUIXOQFSVIRCQJ-UHFFFAOYSA-N
MW675.32 g/mol
LogP8.00
Rot. Bonds8

About 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

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 (PubChem CID 156639348) has the molecular formula C34H48ClFN6O3S and a molecular weight of 675.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156639348
Molecular FormulaC34H48ClFN6O3S
Molecular Weight675.32 g/mol
Exact Mass674.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC(CCC(NC2=NC(SNC(=O)c3ccc(C(C)(C)C)nc3F)CCC2)c2ccc(Cl)cn2)CC1(C)C
InChIInChI=1S/C34H48ClFN6O3S/c1-32(2,3)26-17-14-23(29(36)39-26)30(43)41-46-28-11-9-10-27(40-28)38-25(24-16-13-22(35)19-37-24)15-12-21-18-34(7,8)42(20-21)31(44)45-33(4,5)6/h13-14,16-17,19,21,25,28H,9-12,15,18,20H2,1-8H3,(H,38,40)(H,41,43)
InChIKeyZUIXOQFSVIRCQJ-UHFFFAOYSA-N
XLogP8.00
TPSA108.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.32
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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 (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
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
tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-6-cyclopropyl-6-cyclopropylhexyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 165372645
CID 156639620
CID 156639620
tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639202
tert-butyl 4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428875
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 167605202
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]piperidine-1-carboxylate
CID 156639151
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(CCC(NC2=NC(SNC(=O)c3ccc(C(C)(C)C)nc3F)CCC2)c2ccc(Cl)cn2)CC1(C)C.
What is the InChIKey of 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?
The InChIKey is ZUIXOQFSVIRCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClFN6O3S/c1-32(2,3)26-17-14-23(29(36)39-26)30(43)41-46-28-11-9-10-27(40-28)38-25(24-16-13-22(35)19-37-24)15-12-21-18-34(7,8)42(20-21)31(44)45-33(4,5)6/h13-14,16-17,19,21,25,28H,9-12,15,18,20H2,1-8H3,(H,38,40)(H,41,43).
What are the key properties of 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?
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 has a molecular weight of 675.32 g/mol, XLogP of 8.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156639348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).