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

C33H40N6O5S — CID 175254486

IUPAC6-[[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
SMILESCn1nc(C(=O)NC(c2ccccc2)c2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)C(O)C(C)(C)N)CC1)CC2
InChIInChI=1S/C33H40N6O5S/c1-31(2,35)30(42)32(3,4)45(43,44)33(16-17-33)20-39-18-15-24-26(37-38(5)27(24)29(39)41)28(40)36-25(22-9-7-6-8-10-22)23-13-11-21(19-34)12-14-23/h6-14,25,30,42H,15-18,20,35H2,1-5H3,(H,36,40)
InChIKeyUZDVSFQSPLJJHD-UHFFFAOYSA-N
MW632.79 g/mol
LogP2.63
Rot. Bonds10

About 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

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 (PubChem CID 175254486) has the molecular formula C33H40N6O5S and a molecular weight of 632.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID175254486
Molecular FormulaC33H40N6O5S
Molecular Weight632.79 g/mol
Exact Mass632.28
IUPAC Name6-[[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
SMILESCn1nc(C(=O)NC(c2ccccc2)c2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)C(O)C(C)(C)N)CC1)CC2
InChIInChI=1S/C33H40N6O5S/c1-31(2,35)30(42)32(3,4)45(43,44)33(16-17-33)20-39-18-15-24-26(37-38(5)27(24)29(39)41)28(40)36-25(22-9-7-6-8-10-22)23-13-11-21(19-34)12-14-23/h6-14,25,30,42H,15-18,20,35H2,1-5H3,(H,36,40)
InChIKeyUZDVSFQSPLJJHD-UHFFFAOYSA-N
XLogP2.63
TPSA171.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.79
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(C(=O)NC(c2ccccc2)c2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C(C)(C)C(O)C(C)(C)N)CC1)CC2.
What is the InChIKey of 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?
The InChIKey is UZDVSFQSPLJJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O5S/c1-31(2,35)30(42)32(3,4)45(43,44)33(16-17-33)20-39-18-15-24-26(37-38(5)27(24)29(39)41)28(40)36-25(22-9-7-6-8-10-22)23-13-11-21(19-34)12-14-23/h6-14,25,30,42H,15-18,20,35H2,1-5H3,(H,36,40).
What are the key properties of 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?
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 has a molecular weight of 632.79 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175254486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).