oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate

C31H36F2N4O4 — CID 70984469

About oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate

oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 70984469) has the molecular formula C31H36F2N4O4 and a molecular weight of 566.65 g/mol. Its IUPAC name is oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate
• PubChem CID: 70984469
• Molecular Formula: C31H36F2N4O4
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.27
• IUPAC Name: oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate
• SMILES: Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(CO)C3CCC(C(=O)OC4CCOCC4)CC3)nc2)c1
• InChI: InChI=1S/C31H36F2N4O4/c1-19-14-27(36-29(15-19)37-28-16-22(30(32)33)8-11-34-28)23-6-7-26(35-17-23)25(18-38)20-2-4-21(5-3-20)31(39)41-24-9-12-40-13-10-24/h6-8,11,14-17,20-21,24-25,30,38H,2-5,9-10,12-13,18H2,1H3,(H,34,36,37)
• InChIKey: IKZRAZMOIJRDIT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate?

The IUPAC name of oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate (CID 70984469) is oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate?

The canonical SMILES for oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(CO)C3CCC(C(=O)OC4CCOCC4)CC3)nc2)c1.

What is the InChIKey of oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate?

The InChIKey is IKZRAZMOIJRDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O4/c1-19-14-27(36-29(15-19)37-28-16-22(30(32)33)8-11-34-28)23-6-7-26(35-17-23)25(18-38)20-2-4-21(5-3-20)31(39)41-24-9-12-40-13-10-24/h6-8,11,14-17,20-21,24-25,30,38H,2-5,9-10,12-13,18H2,1H3,(H,34,36,37).

What are the key properties of oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate?

oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 566.65 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70984469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).