[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate

C34H34F2N4O6 — CID 75203167

IUPAC[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)c4ccc(O)cc4)CC3)nc2)c1
InChIInChI=1S/C34H34F2N4O6/c1-20-15-27(39-30(16-20)40-29-17-23(31(35)36)13-14-37-29)24-7-12-28(38-18-24)34(2,44)25-8-3-21(4-9-25)32(42)45-19-46-33(43)22-5-10-26(41)11-6-22/h5-7,10-18,21,25,31,41,44H,3-4,8-9,19H2,1-2H3,(H,37,39,40)/t21?,25?,34-/m1/s1
InChIKeyYBGZXZYPVOXYIH-AGMYYCPDSA-N
MW632.66 g/mol
LogP6.61
Rot. Bonds10

About [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate

[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate (PubChem CID 75203167) has the molecular formula C34H34F2N4O6 and a molecular weight of 632.66 g/mol. Its IUPAC name is [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate
PubChem CID75203167
Molecular FormulaC34H34F2N4O6
Molecular Weight632.66 g/mol
Exact Mass632.24
IUPAC Name[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)c4ccc(O)cc4)CC3)nc2)c1
InChIInChI=1S/C34H34F2N4O6/c1-20-15-27(39-30(16-20)40-29-17-23(31(35)36)13-14-37-29)24-7-12-28(38-18-24)34(2,44)25-8-3-21(4-9-25)32(42)45-19-46-33(43)22-5-10-26(41)11-6-22/h5-7,10-18,21,25,31,41,44H,3-4,8-9,19H2,1-2H3,(H,37,39,40)/t21?,25?,34-/m1/s1
InChIKeyYBGZXZYPVOXYIH-AGMYYCPDSA-N
XLogP6.61
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 56.61
H-Bond Donors ≤ 53
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 [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate?
The IUPAC name of [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate (CID 75203167) is [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate.
What is the SMILES notation for [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate?
The canonical SMILES for [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)c4ccc(O)cc4)CC3)nc2)c1.
What is the InChIKey of [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate?
The InChIKey is YBGZXZYPVOXYIH-AGMYYCPDSA-N. The full InChI is InChI=1S/C34H34F2N4O6/c1-20-15-27(39-30(16-20)40-29-17-23(31(35)36)13-14-37-29)24-7-12-28(38-18-24)34(2,44)25-8-3-21(4-9-25)32(42)45-19-46-33(43)22-5-10-26(41)11-6-22/h5-7,10-18,21,25,31,41,44H,3-4,8-9,19H2,1-2H3,(H,37,39,40)/t21?,25?,34-/m1/s1.
What are the key properties of [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate?
[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate has a molecular weight of 632.66 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 4-hydroxybenzoate is sourced from PubChem (CID 75203167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).