2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C29H30N6O3 — CID 90463378

About 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90463378) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• PubChem CID: 90463378
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
• InChI: InChI=1S/C29H30N6O3/c1-19-2-3-22(32-28(37)20-4-7-31-25(12-20)29(18-30)5-6-29)15-24(19)21-13-26(34-8-10-38-11-9-34)33-27(14-21)35-16-23(36)17-35/h2-4,7,12-15,23,36H,5-6,8-11,16-17H2,1H3,(H,32,37)
• InChIKey: GUBSVMMBRGVGCD-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 90463378) is 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1.

What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The InChIKey is GUBSVMMBRGVGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-19-2-3-22(32-28(37)20-4-7-31-25(12-20)29(18-30)5-6-29)15-24(19)21-13-26(34-8-10-38-11-9-34)33-27(14-21)35-16-23(36)17-35/h2-4,7,12-15,23,36H,5-6,8-11,16-17H2,1H3,(H,32,37).

What are the key properties of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90463378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).