N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C25H29N7O3S — CID 138560924

About N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560924) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 138560924
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: N#CCCCS(=O)(=O)N1CC(CC#N)(N2CC=C(c3cc(NC(=O)C4CC4)nc4[nH]ccc34)CC2)C1
• InChI: InChI=1S/C25H29N7O3S/c26-9-1-2-14-36(34,35)32-16-25(17-32,8-10-27)31-12-6-18(7-13-31)21-15-22(30-24(33)19-3-4-19)29-23-20(21)5-11-28-23/h5-6,11,15,19H,1-4,7-8,12-14,16-17H2,(H2,28,29,30,33)
• InChIKey: GTTYEQWEJDPELU-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 145.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560924) is N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is N#CCCCS(=O)(=O)N1CC(CC#N)(N2CC=C(c3cc(NC(=O)C4CC4)nc4[nH]ccc34)CC2)C1.

What is the InChIKey of N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The InChIKey is GTTYEQWEJDPELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c26-9-1-2-14-36(34,35)32-16-25(17-32,8-10-27)31-12-6-18(7-13-31)21-15-22(30-24(33)19-3-4-19)29-23-20(21)5-11-28-23/h5-6,11,15,19H,1-4,7-8,12-14,16-17H2,(H2,28,29,30,33).

What are the key properties of N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 507.62 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[3-(cyanomethyl)-1-(3-cyanopropylsulfonyl)azetidin-3-yl]-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).