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

C37H40F2N4O7 — CID 75204044

IUPAC2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)OCCOCc4ccccc4)CC3)nc2)c1
InChIInChI=1S/C37H40F2N4O7/c1-24-18-30(42-33(19-24)43-32-20-27(34(38)39)14-15-40-32)28-10-13-31(41-21-28)37(2,46)29-11-8-26(9-12-29)35(44)49-23-50-36(45)48-17-16-47-22-25-6-4-3-5-7-25/h3-7,10,13-15,18-21,26,29,34,46H,8-9,11-12,16-17,22-23H2,1-2H3,(H,40,42,43)/t26?,29?,37-/m1/s1
InChIKeyRLNZVHUXCVNHRW-LDLCRPQDSA-N
MW690.74 g/mol
LogP7.41
Rot. Bonds14

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

2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 75204044) has the molecular formula C37H40F2N4O7 and a molecular weight of 690.74 g/mol. Its IUPAC name is 2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID75204044
Molecular FormulaC37H40F2N4O7
Molecular Weight690.74 g/mol
Exact Mass690.29
IUPAC Name2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)OCCOCc4ccccc4)CC3)nc2)c1
InChIInChI=1S/C37H40F2N4O7/c1-24-18-30(42-33(19-24)43-32-20-27(34(38)39)14-15-40-32)28-10-13-31(41-21-28)37(2,46)29-11-8-26(9-12-29)35(44)49-23-50-36(45)48-17-16-47-22-25-6-4-3-5-7-25/h3-7,10,13-15,18-21,26,29,34,46H,8-9,11-12,16-17,22-23H2,1-2H3,(H,40,42,43)/t26?,29?,37-/m1/s1
InChIKeyRLNZVHUXCVNHRW-LDLCRPQDSA-N
XLogP7.41
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.74
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 75204044) is 2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-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 2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)OCCOCc4ccccc4)CC3)nc2)c1.
What is the InChIKey of 2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is RLNZVHUXCVNHRW-LDLCRPQDSA-N. The full InChI is InChI=1S/C37H40F2N4O7/c1-24-18-30(42-33(19-24)43-32-20-27(34(38)39)14-15-40-32)28-10-13-31(41-21-28)37(2,46)29-11-8-26(9-12-29)35(44)49-23-50-36(45)48-17-16-47-22-25-6-4-3-5-7-25/h3-7,10,13-15,18-21,26,29,34,46H,8-9,11-12,16-17,22-23H2,1-2H3,(H,40,42,43)/t26?,29?,37-/m1/s1.
What are the key properties of 2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 690.74 g/mol, XLogP of 7.41, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethoxycarbonyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 75204044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).