methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate

C45H46N8O5S — CID 174232840

IUPACmethyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3ccc(-c4ccc(C(=O)Nc5cccc(Sc6cnc(N7C=CC(C)(NC(=O)OC(C)(C)C)C=C7)cn6)c5)cc4)cc3)CC2)cn1
InChIInChI=1S/C45H46N8O5S/c1-44(2,3)58-43(56)50-45(4)19-21-53(22-20-45)39-29-48-40(30-47-39)59-37-8-6-7-34(27-37)49-41(54)33-11-9-31(10-12-33)32-13-15-35(16-14-32)51-23-25-52(26-24-51)36-17-18-38(46-28-36)42(55)57-5/h6-22,27-30H,23-26H2,1-5H3,(H,49,54)(H,50,56)
InChIKeyGARWEFKRCGRUCH-UHFFFAOYSA-N
MW810.98 g/mol
LogP8.19
Rot. Bonds10

About methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate

methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate (PubChem CID 174232840) has the molecular formula C45H46N8O5S and a molecular weight of 810.98 g/mol. Its IUPAC name is methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate
PubChem CID174232840
Molecular FormulaC45H46N8O5S
Molecular Weight810.98 g/mol
Exact Mass810.33
IUPAC Namemethyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3ccc(-c4ccc(C(=O)Nc5cccc(Sc6cnc(N7C=CC(C)(NC(=O)OC(C)(C)C)C=C7)cn6)c5)cc4)cc3)CC2)cn1
InChIInChI=1S/C45H46N8O5S/c1-44(2,3)58-43(56)50-45(4)19-21-53(22-20-45)39-29-48-40(30-47-39)59-37-8-6-7-34(27-37)49-41(54)33-11-9-31(10-12-33)32-13-15-35(16-14-32)51-23-25-52(26-24-51)36-17-18-38(46-28-36)42(55)57-5/h6-22,27-30H,23-26H2,1-5H3,(H,49,54)(H,50,56)
InChIKeyGARWEFKRCGRUCH-UHFFFAOYSA-N
XLogP8.19
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

5-[1-[1-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
CID 172514152
2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 172514018
[1-[5-[3-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl] carbamate
CID 175366921
(E)-5-[6-[8-hydroxy-8-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]octyl]-2,6-diazaspiro[3.3]heptan-2-yl]-5-oxopent-3-enoic acid
CID 174232847
tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 68926210
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
CID 174033761
CID 174033761
N-(3-methoxyphenyl)-5-(4-phenylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109285572
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-5-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
CID 172514096
N-(3-fluorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 109194372
methyl 3-[(5-piperidin-1-ylpyrazine-2-carbonyl)amino]benzoate
CID 109274586
tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 176817106

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate (CID 174232840) is methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate is COC(=O)c1ccc(N2CCN(c3ccc(-c4ccc(C(=O)Nc5cccc(Sc6cnc(N7C=CC(C)(NC(=O)OC(C)(C)C)C=C7)cn6)c5)cc4)cc3)CC2)cn1.
What is the InChIKey of methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate?
The InChIKey is GARWEFKRCGRUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N8O5S/c1-44(2,3)58-43(56)50-45(4)19-21-53(22-20-45)39-29-48-40(30-47-39)59-37-8-6-7-34(27-37)49-41(54)33-11-9-31(10-12-33)32-13-15-35(16-14-32)51-23-25-52(26-24-51)36-17-18-38(46-28-36)42(55)57-5/h6-22,27-30H,23-26H2,1-5H3,(H,49,54)(H,50,56).
What are the key properties of methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate?
methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 810.98 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-[4-[[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]phenyl]piperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 174232840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).