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

C30H34F2N4O6 — CID 75202791

IUPAC3-hydroxypropanoyloxymethyl 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)CCO)CC3)nc2)c1
InChIInChI=1S/C30H34F2N4O6/c1-18-13-23(35-26(14-18)36-25-15-20(28(31)32)9-11-33-25)21-5-8-24(34-16-21)30(2,40)22-6-3-19(4-7-22)29(39)42-17-41-27(38)10-12-37/h5,8-9,11,13-16,19,22,28,37,40H,3-4,6-7,10,12,17H2,1-2H3,(H,33,35,36)/t19?,22?,30-/m1/s1
InChIKeyKPBKTJMCJIDFAF-VHGCEYQQSA-N
MW584.62 g/mol
LogP4.97
Rot. Bonds11

About 3-hydroxypropanoyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

3-hydroxypropanoyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 75202791) has the molecular formula C30H34F2N4O6 and a molecular weight of 584.62 g/mol. Its IUPAC name is 3-hydroxypropanoyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-hydroxypropanoyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID75202791
Molecular FormulaC30H34F2N4O6
Molecular Weight584.62 g/mol
Exact Mass584.24
IUPAC Name3-hydroxypropanoyloxymethyl 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)CCO)CC3)nc2)c1
InChIInChI=1S/C30H34F2N4O6/c1-18-13-23(35-26(14-18)36-25-15-20(28(31)32)9-11-33-25)21-5-8-24(34-16-21)30(2,40)22-6-3-19(4-7-22)29(39)42-17-41-27(38)10-12-37/h5,8-9,11,13-16,19,22,28,37,40H,3-4,6-7,10,12,17H2,1-2H3,(H,33,35,36)/t19?,22?,30-/m1/s1
InChIKeyKPBKTJMCJIDFAF-VHGCEYQQSA-N
XLogP4.97
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 54.97
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 3-hydroxypropanoyloxymethyl 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 3-hydroxypropanoyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 75202791) is 3-hydroxypropanoyloxymethyl 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 3-hydroxypropanoyloxymethyl 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 3-hydroxypropanoyloxymethyl 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)CCO)CC3)nc2)c1.
What is the InChIKey of 3-hydroxypropanoyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is KPBKTJMCJIDFAF-VHGCEYQQSA-N. The full InChI is InChI=1S/C30H34F2N4O6/c1-18-13-23(35-26(14-18)36-25-15-20(28(31)32)9-11-33-25)21-5-8-24(34-16-21)30(2,40)22-6-3-19(4-7-22)29(39)42-17-41-27(38)10-12-37/h5,8-9,11,13-16,19,22,28,37,40H,3-4,6-7,10,12,17H2,1-2H3,(H,33,35,36)/t19?,22?,30-/m1/s1.
What are the key properties of 3-hydroxypropanoyloxymethyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
3-hydroxypropanoyloxymethyl 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 584.62 g/mol, XLogP of 4.97, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropanoyloxymethyl 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 75202791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).