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

C27H33N5O4 — CID 126743468

IUPAC3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)C1
InChIInChI=1S/C27H33N5O4/c1-27(2,3)36-26(35)28-15-17-12-13-31(16-17)21-14-20(25(33)34)29-24-22(21)23(18-8-7-9-18)30-32(24)19-10-5-4-6-11-19/h4-6,10-11,14,17-18H,7-9,12-13,15-16H2,1-3H3,(H,28,35)(H,33,34)/t17-/m1/s1
InChIKeyJCHQVEYERNUZJE-QGZVFWFLSA-N
MW491.59 g/mol
LogP4.74
Rot. Bonds6

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

3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743468) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743468
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)C1
InChIInChI=1S/C27H33N5O4/c1-27(2,3)36-26(35)28-15-17-12-13-31(16-17)21-14-20(25(33)34)29-24-22(21)23(18-8-7-9-18)30-32(24)19-10-5-4-6-11-19/h4-6,10-11,14,17-18H,7-9,12-13,15-16H2,1-3H3,(H,28,35)(H,33,34)/t17-/m1/s1
InChIKeyJCHQVEYERNUZJE-QGZVFWFLSA-N
XLogP4.74
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743468) is 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)(C)OC(=O)NC[C@H]1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)C1.
What is the InChIKey of 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is JCHQVEYERNUZJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-27(2,3)36-26(35)28-15-17-12-13-31(16-17)21-14-20(25(33)34)29-24-22(21)23(18-8-7-9-18)30-32(24)19-10-5-4-6-11-19/h4-6,10-11,14,17-18H,7-9,12-13,15-16H2,1-3H3,(H,28,35)(H,33,34)/t17-/m1/s1.
What are the key properties of 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).