2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide

C29H28FN3O4 — CID 134609615

About 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609615) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
• PubChem CID: 134609615
• Molecular Formula: C29H28FN3O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C2(O)COC2)cc(C2(F)COC2)c1
• InChI: InChI=1S/C29H28FN3O4/c1-18-4-5-23(33-26(34)19-6-7-32-25(10-19)27(2,3)13-31)12-24(18)20-8-21(28(30)14-36-15-28)11-22(9-20)29(35)16-37-17-29/h4-12,35H,14-17H2,1-3H3,(H,33,34)
• InChIKey: XUTPNQCCUPMLOT-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609615) is 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C2(O)COC2)cc(C2(F)COC2)c1.

What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?

The InChIKey is XUTPNQCCUPMLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-18-4-5-23(33-26(34)19-6-7-32-25(10-19)27(2,3)13-31)12-24(18)20-8-21(28(30)14-36-15-28)11-22(9-20)29(35)16-37-17-29/h4-12,35H,14-17H2,1-3H3,(H,33,34).

What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide?

2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).