4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide

C33H44F2N6O3 — CID 166086743

About 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide

4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide (PubChem CID 166086743) has the molecular formula C33H44F2N6O3 and a molecular weight of 610.75 g/mol. Its IUPAC name is 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide.

Molecular Properties

• Compound Name: 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide
• PubChem CID: 166086743
• Molecular Formula: C33H44F2N6O3
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.34
• IUPAC Name: 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide
• SMILES: C=C(/C=C(\NC)c1ccc(F)cc1F)C1(CC(C)(C)c2ccnc(C#N)c2)CN(C2CCC(C)(O)CC2)C1.NC=O.NC=O
• InChI: InChI=1S/C31H38F2N4O.2CH3NO/c1-21(14-28(35-5)26-7-6-23(32)16-27(26)33)31(18-29(2,3)22-10-13-36-24(15-22)17-34)19-37(20-31)25-8-11-30(4,38)12-9-25;2*2-1-3/h6-7,10,13-16,25,35,38H,1,8-9,11-12,18-20H2,2-5H3;2*1H,(H2,2,3)/b28-14-
• InChIKey: CZRBEAJICQPGNM-LDZIOWNMSA-N
• XLogP: 3.91
• TPSA: 158.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide?

The IUPAC name of 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide (CID 166086743) is 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide.

What is the SMILES notation for 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide?

The canonical SMILES for 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide is C=C(/C=C(\NC)c1ccc(F)cc1F)C1(CC(C)(C)c2ccnc(C#N)c2)CN(C2CCC(C)(O)CC2)C1.NC=O.NC=O.

What is the InChIKey of 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide?

The InChIKey is CZRBEAJICQPGNM-LDZIOWNMSA-N. The full InChI is InChI=1S/C31H38F2N4O.2CH3NO/c1-21(14-28(35-5)26-7-6-23(32)16-27(26)33)31(18-29(2,3)22-10-13-36-24(15-22)17-34)19-37(20-31)25-8-11-30(4,38)12-9-25;2*2-1-3/h6-7,10,13-16,25,35,38H,1,8-9,11-12,18-20H2,2-5H3;2*1H,(H2,2,3)/b28-14-;;.

What are the key properties of 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide?

4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide has a molecular weight of 610.75 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide is sourced from PubChem (CID 166086743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).