N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

C20H21N5O2 — CID 154633693

About N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide

N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (PubChem CID 154633693) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.

Molecular Properties

• Compound Name: N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
• PubChem CID: 154633693
• Molecular Formula: C20H21N5O2
• Molecular Weight: 363.42 g/mol
• Exact Mass: 363.17
• IUPAC Name: N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
• SMILES: CC1CN(C(=O)CC#N)CC=C1c1cc(N(C=O)C2CC2)nc2[nH]ccc12
• InChI: InChI=1S/C20H21N5O2/c1-13-11-24(19(27)4-7-21)9-6-15(13)17-10-18(25(12-26)14-2-3-14)23-20-16(17)5-8-22-20/h5-6,8,10,12-14H,2-4,9,11H2,1H3,(H,22,23)
• InChIKey: BFUPHIBAMUJZPR-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 93.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.42
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?

The IUPAC name of N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (CID 154633693) is N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.

What is the SMILES notation for N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?

The canonical SMILES for N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is CC1CN(C(=O)CC#N)CC=C1c1cc(N(C=O)C2CC2)nc2[nH]ccc12.

What is the InChIKey of N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?

The InChIKey is BFUPHIBAMUJZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-11-24(19(27)4-7-21)9-6-15(13)17-10-18(25(12-26)14-2-3-14)23-20-16(17)5-8-22-20/h5-6,8,10,12-14H,2-4,9,11H2,1H3,(H,22,23).

What are the key properties of N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?

N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide has a molecular weight of 363.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is sourced from PubChem (CID 154633693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).