3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H35N5O4 — CID 126743931

About 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743931) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126743931
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: CN(C[C@H]1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H35N5O4/c1-28(2,3)37-27(36)31(4)16-18-13-14-32(17-18)22-15-21(26(34)35)29-25-23(22)24(19-9-8-10-19)30-33(25)20-11-6-5-7-12-20/h5-7,11-12,15,18-19H,8-10,13-14,16-17H2,1-4H3,(H,34,35)/t18-/m1/s1
• InChIKey: GLOZLHFLNMHPIC-GOSISDBHSA-N
• XLogP: 5.08
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743931) is 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CN(C[C@H]1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)C1)C(=O)OC(C)(C)C.

What is the InChIKey of 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is GLOZLHFLNMHPIC-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-28(2,3)37-27(36)31(4)16-18-13-14-32(17-18)22-15-21(26(34)35)29-25-23(22)24(19-9-8-10-19)30-33(25)20-11-6-5-7-12-20/h5-7,11-12,15,18-19H,8-10,13-14,16-17H2,1-4H3,(H,34,35)/t18-/m1/s1.

What are the key properties of 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 505.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-4-[(3S)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).