tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate

C32H42N6O6S — CID 166513952

IUPACtert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate
SMILESCn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)CC3CN(C(=O)OC(C)(C)C)C3)CC1)CC2
InChIInChI=1S/C32H42N6O6S/c1-30(2,3)44-29(41)38-18-23(19-38)15-31(4,5)45(42,43)32(12-13-32)20-37-14-11-24-25(35-36(6)26(24)28(37)40)27(39)34-17-22-9-7-21(16-33)8-10-22/h7-10,23H,11-15,17-20H2,1-6H3,(H,34,39)
InChIKeyADQJBOLAWNYBPG-UHFFFAOYSA-N
MW638.79 g/mol
LogP3.20
Rot. Bonds9

About tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate

tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate (PubChem CID 166513952) has the molecular formula C32H42N6O6S and a molecular weight of 638.79 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate
PubChem CID166513952
Molecular FormulaC32H42N6O6S
Molecular Weight638.79 g/mol
Exact Mass638.29
IUPAC Nametert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate
SMILESCn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)CC3CN(C(=O)OC(C)(C)C)C3)CC1)CC2
InChIInChI=1S/C32H42N6O6S/c1-30(2,3)44-29(41)38-18-23(19-38)15-31(4,5)45(42,43)32(12-13-32)20-37-14-11-24-25(35-36(6)26(24)28(37)40)27(39)34-17-22-9-7-21(16-33)8-10-22/h7-10,23H,11-15,17-20H2,1-6H3,(H,34,39)
InChIKeyADQJBOLAWNYBPG-UHFFFAOYSA-N
XLogP3.20
TPSA154.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-4-methylpentyl]-N-methylcarbamate
CID 166513943
N-[(4-cyanophenyl)methyl]-6-[[1-[1-(1-fluoropropoxy)-2-methylpropan-2-yl]sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 160520113
N-[(4-cyanophenyl)methyl]-6-[[1-[1-(3-fluoroazetidin-1-yl)-2-methylpropan-2-yl]sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-1-oxopropan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 159216673
[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl] thiohypochlorite
CID 156713976
4-(aminomethyl)benzonitrile;N-[(4-cyanophenyl)methyl]-6-[[1-(1-hydroxy-3-methoxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;6-[[1-(1-hydroxy-3-methoxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;methyl 6-[[1-(1-hydroxy-3-methoxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;hydrochloride
CID 158262825
N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-6-[[1-(4-hydroxy-2-methylpentan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(2-methyl-4-oxobutan-2-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;(1,1-diacetyloxy-3-oxo-1λ5,2-benziodoxol-1-yl) acetate
CID 158140762
N-[(4-cyanophenyl)methyl]-6-[[1-[3-(hydroxymethyl)oxetan-3-yl]sulfinylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 156713946
6-[[1-(4-amino-3-hydroxy-2,4-dimethylpentan-2-yl)sulfonylcyclopropyl]methyl]-N-[(4-cyanophenyl)-phenylmethyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 175254486
4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 158893252
4-[[4-[1-methyl-6-[[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]triazol-1-yl]methyl]benzonitrile
CID 156678603
N-[(4-cyanophenyl)methyl]-4-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methoxy]-5-methyl-6-oxopteridine-7-carboxamide
CID 169147458
6-[[1-(1,3-dihydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 175945997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate (CID 166513952) is tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate is Cn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)CC3CN(C(=O)OC(C)(C)C)C3)CC1)CC2.
What is the InChIKey of tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate?
The InChIKey is ADQJBOLAWNYBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O6S/c1-30(2,3)44-29(41)38-18-23(19-38)15-31(4,5)45(42,43)32(12-13-32)20-37-14-11-24-25(35-36(6)26(24)28(37)40)27(39)34-17-22-9-7-21(16-33)8-10-22/h7-10,23H,11-15,17-20H2,1-6H3,(H,34,39).
What are the key properties of tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate has a molecular weight of 638.79 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-[[3-[(4-cyanophenyl)methylcarbamoyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]cyclopropyl]sulfonyl-2-methylpropyl]azetidine-1-carboxylate is sourced from PubChem (CID 166513952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).