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

C21H23N5O3S — CID 154633411

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

N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (PubChem CID 154633411) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide.

Molecular Properties

• Compound Name: N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
• PubChem CID: 154633411
• Molecular Formula: C21H23N5O3S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.15
• IUPAC Name: N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
• SMILES: N#CC1(CS(=O)(=O)N2CC=C(c3cc(N(C=O)C4CC4)nc4[nH]ccc34)CC2)CC1
• InChI: InChI=1S/C21H23N5O3S/c22-12-21(6-7-21)13-30(28,29)25-9-4-15(5-10-25)18-11-19(26(14-27)16-1-2-16)24-20-17(18)3-8-23-20/h3-4,8,11,14,16H,1-2,5-7,9-10,13H2,(H,23,24)
• InChIKey: PIHCJONFPRIPPI-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 110.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide (CID 154633411) is N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-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-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide?

The canonical SMILES for N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is N#CC1(CS(=O)(=O)N2CC=C(c3cc(N(C=O)C4CC4)nc4[nH]ccc34)CC2)CC1.

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

The InChIKey is PIHCJONFPRIPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-12-21(6-7-21)13-30(28,29)25-9-4-15(5-10-25)18-11-19(26(14-27)16-1-2-16)24-20-17(18)3-8-23-20/h3-4,8,11,14,16H,1-2,5-7,9-10,13H2,(H,23,24).

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

N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide has a molecular weight of 425.51 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(1-cyanocyclopropyl)methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide is sourced from PubChem (CID 154633411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).