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

C38H51FN6O3S — CID 156639151

IUPACbenzyl 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
SMILESCN1CC(CCC(Nc2cccc(SNC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C
InChIInChI=1S/C38H51FN6O3S/c1-37(2,3)31-18-16-29(34(39)41-31)35(46)43-49-33-14-10-13-32(42-33)40-30(17-15-27-23-38(4,5)44(6)24-27)28-19-21-45(22-20-28)36(47)48-25-26-11-8-7-9-12-26/h7-14,16,18,27-28,30H,15,17,19-25H2,1-6H3,(H,40,42)(H,43,46)
InChIKeyYBWMXKWVDDGGIP-UHFFFAOYSA-N
MW690.93 g/mol
LogP7.69
Rot. Bonds11

About 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

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 (PubChem CID 156639151) has the molecular formula C38H51FN6O3S and a molecular weight of 690.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID156639151
Molecular FormulaC38H51FN6O3S
Molecular Weight690.93 g/mol
Exact Mass690.37
IUPAC Namebenzyl 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
SMILESCN1CC(CCC(Nc2cccc(SNC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C
InChIInChI=1S/C38H51FN6O3S/c1-37(2,3)31-18-16-29(34(39)41-31)35(46)43-49-33-14-10-13-32(42-33)40-30(17-15-27-23-38(4,5)44(6)24-27)28-19-21-45(22-20-28)36(47)48-25-26-11-8-7-9-12-26/h7-14,16,18,27-28,30H,15,17,19-25H2,1-6H3,(H,40,42)(H,43,46)
InChIKeyYBWMXKWVDDGGIP-UHFFFAOYSA-N
XLogP7.69
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 57.69
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 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 with MolForge

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Related Compounds

6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
CID 156639259
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
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
benzyl 4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
CID 67401817
benzyl 4-[(1S)-1-(ethylamino)-3-hydroxypropyl]piperidine-1-carboxylate
CID 97177469
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
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-[(1S)-1-(cyclopropylamino)-3-hydroxypropyl]piperidine-1-carboxylate
CID 97169782
benzyl carbonochloridate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (4S)-4-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 167686210
tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium
CID 173144955
tert-butyl 4-[3-[(6-aminosulfanyl-2-pyridinyl)amino]propyl]-2-benzyl-2-methylpyrrolidine-1-carboxylate
CID 156639038
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(CCC(Nc2cccc(SNC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCN(C(=O)OCc3ccccc3)CC2)CC1(C)C.
What is the InChIKey of 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?
The InChIKey is YBWMXKWVDDGGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51FN6O3S/c1-37(2,3)31-18-16-29(34(39)41-31)35(46)43-49-33-14-10-13-32(42-33)40-30(17-15-27-23-38(4,5)44(6)24-27)28-19-21-45(22-20-28)36(47)48-25-26-11-8-7-9-12-26/h7-14,16,18,27-28,30H,15,17,19-25H2,1-6H3,(H,40,42)(H,43,46).
What are the key properties of 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?
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 has a molecular weight of 690.93 g/mol, XLogP of 7.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156639151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).