tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate

C54H78N12O10S2 — CID 158021812

IUPACtert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H40N6O5S.C27H38N6O5S/c2*1-20-6-7-21(18-23(20)22-8-11-32(12-9-22)26(35)38-27(2,3)4)19-30-14-16-31(17-15-30)25(34)33-13-10-24(28-33)29-39(5,36)37/h6-7,10,13,18,22H,8-9,11-12,14-17,19H2,1-5H3,(H,28,29);6-8,10,13,18H,9,11-12,14-17,19H2,1-5H3,(H,28,29)
InChIKeyFGDMVJJJDKTDLA-UHFFFAOYSA-N
MW1119.43 g/mol
LogP6.84
Rot. Bonds10

About tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 158021812) has the molecular formula C54H78N12O10S2 and a molecular weight of 1119.43 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate
PubChem CID158021812
Molecular FormulaC54H78N12O10S2
Molecular Weight1119.43 g/mol
Exact Mass1118.54
IUPAC Nametert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H40N6O5S.C27H38N6O5S/c2*1-20-6-7-21(18-23(20)22-8-11-32(12-9-22)26(35)38-27(2,3)4)19-30-14-16-31(17-15-30)25(34)33-13-10-24(28-33)29-39(5,36)37/h6-7,10,13,18,22H,8-9,11-12,14-17,19H2,1-5H3,(H,28,29);6-8,10,13,18H,9,11-12,14-17,19H2,1-5H3,(H,28,29)
InChIKeyFGDMVJJJDKTDLA-UHFFFAOYSA-N
XLogP6.84
TPSA234.16 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.43
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135332255
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 135332237
N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 139413195
N-[1-[4-[[3-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413346
N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483158
tert-butyl 4-(1H-indol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-indol-7-yl)piperidine-1-carboxylate
CID 160757566
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173
tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(5-methoxycarbonylnaphthalen-1-yl)piperidine-1-carboxylate;carbanide;palladium
CID 158707474
N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139427945
N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517729
tert-butyl 1-[4-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135383826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate (CID 158021812) is tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(CN2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate?
The InChIKey is FGDMVJJJDKTDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S.C27H38N6O5S/c2*1-20-6-7-21(18-23(20)22-8-11-32(12-9-22)26(35)38-27(2,3)4)19-30-14-16-31(17-15-30)25(34)33-13-10-24(28-33)29-39(5,36)37/h6-7,10,13,18,22H,8-9,11-12,14-17,19H2,1-5H3,(H,28,29);6-8,10,13,18H,9,11-12,14-17,19H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 1119.43 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 158021812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).