propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C31H36N6O3 — CID 156833683

About propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 156833683) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 156833683
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3cnn(C4CCN(C)CC4)c3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
• InChI: InChI=1S/C31H36N6O3/c1-7-26(38)34-25-14-21(9-8-19(25)4)28-27-20(5)24(31(39)40-18(2)3)16-32-30(27)35-29(28)22-15-33-37(17-22)23-10-12-36(6)13-11-23/h7-9,14-18,23H,1,10-13H2,2-6H3,(H,32,35)(H,34,38)
• InChIKey: CMYAXSZRKLDFDY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 156833683) is propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3cnn(C4CCN(C)CC4)c3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C.

What is the InChIKey of propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is CMYAXSZRKLDFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-7-26(38)34-25-14-21(9-8-19(25)4)28-27-20(5)24(31(39)40-18(2)3)16-32-30(27)35-29(28)22-15-33-37(17-22)23-10-12-36(6)13-11-23/h7-9,14-18,23H,1,10-13H2,2-6H3,(H,32,35)(H,34,38).

What are the key properties of propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-methyl-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 156833683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).