N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C20H21N5O2 — CID 138572234

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

N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 138572234) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• PubChem CID: 138572234
• Molecular Formula: C20H21N5O2
• Molecular Weight: 363.42 g/mol
• Exact Mass: 363.17
• IUPAC Name: N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• SMILES: CC1CN(C(=O)CC2(C#N)CC2)CC=C1c1cc(NC=O)nc2[nH]ccc12
• InChI: InChI=1S/C20H21N5O2/c1-13-10-25(18(27)9-20(11-21)4-5-20)7-3-14(13)16-8-17(23-12-26)24-19-15(16)2-6-22-19/h2-3,6,8,12-13H,4-5,7,9-10H2,1H3,(H2,22,23,24,26)
• InChIKey: RIZZJMHGOMDDQF-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• 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	2.69
H-Bond Donors ≤ 5	2
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-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The IUPAC name of N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 138572234) is N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

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

The canonical SMILES for N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is CC1CN(C(=O)CC2(C#N)CC2)CC=C1c1cc(NC=O)nc2[nH]ccc12.

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

The InChIKey is RIZZJMHGOMDDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-10-25(18(27)9-20(11-21)4-5-20)7-3-14(13)16-8-17(23-12-26)24-19-15(16)2-6-22-19/h2-3,6,8,12-13H,4-5,7,9-10H2,1H3,(H2,22,23,24,26).

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

N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 363.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 138572234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).