1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid

C31H36N6O4 — CID 137305849

About 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid

1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 137305849) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 137305849
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)C1(C(=O)O)CCC(N2Cc3cc(Nc4nn(C(CC#N)C5CC5)c5cc[nH]c(=O)c45)ccc3C2=O)CC1
• InChI: InChI=1S/C31H36N6O4/c1-30(2,3)31(29(40)41)12-8-21(9-13-31)36-17-19-16-20(6-7-22(19)28(36)39)34-26-25-24(11-15-33-27(25)38)37(35-26)23(10-14-32)18-4-5-18/h6-7,11,15-16,18,21,23H,4-5,8-10,12-13,17H2,1-3H3,(H,33,38)(H,34,35)(H,40,41)
• InChIKey: DHEPHZODCDKLGP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 144.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid (CID 137305849) is 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid is CC(C)(C)C1(C(=O)O)CCC(N2Cc3cc(Nc4nn(C(CC#N)C5CC5)c5cc[nH]c(=O)c45)ccc3C2=O)CC1.

What is the InChIKey of 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is DHEPHZODCDKLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-30(2,3)31(29(40)41)12-8-21(9-13-31)36-17-19-16-20(6-7-22(19)28(36)39)34-26-25-24(11-15-33-27(25)38)37(35-26)23(10-14-32)18-4-5-18/h6-7,11,15-16,18,21,23H,4-5,8-10,12-13,17H2,1-3H3,(H,33,38)(H,34,35)(H,40,41).

What are the key properties of 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?

1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 556.67 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-[6-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137305849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).