N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C21H24N4O3S — CID 154633850

About N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 154633850) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• PubChem CID: 154633850
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• SMILES: O=CN(c1cc(C2=CC3CCC(C2)N3S(=O)(=O)C2CC2)c2cc[nH]c2n1)C1CC1
• InChI: InChI=1S/C21H24N4O3S/c26-12-24(14-1-2-14)20-11-19(18-7-8-22-21(18)23-20)13-9-15-3-4-16(10-13)25(15)29(27,28)17-5-6-17/h7-9,11-12,14-17H,1-6,10H2,(H,22,23)
• InChIKey: OHOCRMYDCWARKM-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	2.80
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-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The IUPAC name of N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 154633850) is N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

What is the SMILES notation for N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The canonical SMILES for N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is O=CN(c1cc(C2=CC3CCC(C2)N3S(=O)(=O)C2CC2)c2cc[nH]c2n1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The InChIKey is OHOCRMYDCWARKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-12-24(14-1-2-14)20-11-19(18-7-8-22-21(18)23-20)13-9-15-3-4-16(10-13)25(15)29(27,28)17-5-6-17/h7-9,11-12,14-17H,1-6,10H2,(H,22,23).

What are the key properties of N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 412.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[4-(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 154633850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).