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

C31H36F2N4O6 — CID 71468790

IUPAC1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1
InChIInChI=1S/C31H36F2N4O6/c1-5-41-30(39)43-19(3)42-29(38)20-6-9-23(10-7-20)31(4,40)25-11-8-22(17-35-25)24-14-18(2)15-27(36-24)37-26-16-21(28(32)33)12-13-34-26/h8,11-17,19-20,23,28,40H,5-7,9-10H2,1-4H3,(H,34,36,37)
InChIKeyZPTJKDMLTICQMZ-UHFFFAOYSA-N
MW598.65 g/mol
LogP6.60
Rot. Bonds10

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

1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 71468790) has the molecular formula C31H36F2N4O6 and a molecular weight of 598.65 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID71468790
Molecular FormulaC31H36F2N4O6
Molecular Weight598.65 g/mol
Exact Mass598.26
IUPAC Name1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1
InChIInChI=1S/C31H36F2N4O6/c1-5-41-30(39)43-19(3)42-29(38)20-6-9-23(10-7-20)31(4,40)25-11-8-22(17-35-25)24-14-18(2)15-27(36-24)37-26-16-21(28(32)33)12-13-34-26/h8,11-17,19-20,23,28,40H,5-7,9-10H2,1-4H3,(H,34,36,37)
InChIKeyZPTJKDMLTICQMZ-UHFFFAOYSA-N
XLogP6.60
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of 1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 71468790) is 1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is CCOC(=O)OC(C)OC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1.
What is the InChIKey of 1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is ZPTJKDMLTICQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O6/c1-5-41-30(39)43-19(3)42-29(38)20-6-9-23(10-7-20)31(4,40)25-11-8-22(17-35-25)24-14-18(2)15-27(36-24)37-26-16-21(28(32)33)12-13-34-26/h8,11-17,19-20,23,28,40H,5-7,9-10H2,1-4H3,(H,34,36,37).
What are the key properties of 1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 598.65 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71468790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).