(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate

C35H47F2N5O3 — CID 75203798

IUPAC(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate
SMILESCC[N+](COC(=O)C1CCC([C@@](C)([O-])c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1)(C(C)C)C(C)C
InChIInChI=1S/C35H47F2N5O3/c1-8-42(22(2)3,23(4)5)21-45-34(43)25-9-12-28(13-10-25)35(7,44)30-14-11-27(20-39-30)29-17-24(6)18-32(40-29)41-31-19-26(33(36)37)15-16-38-31/h11,14-20,22-23,25,28,33H,8-10,12-13,21H2,1-7H3,(H,38,40,41)/t25?,28?,35-/m1/s1
InChIKeyPFDCLJMJZVJPTH-FXDAAYRSSA-N
MW623.79 g/mol
LogP7.06
Rot. Bonds12

About (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate

(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate (PubChem CID 75203798) has the molecular formula C35H47F2N5O3 and a molecular weight of 623.79 g/mol. Its IUPAC name is (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate.

Molecular Properties

Compound Name(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate
PubChem CID75203798
Molecular FormulaC35H47F2N5O3
Molecular Weight623.79 g/mol
Exact Mass623.36
IUPAC Name(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate
SMILESCC[N+](COC(=O)C1CCC([C@@](C)([O-])c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1)(C(C)C)C(C)C
InChIInChI=1S/C35H47F2N5O3/c1-8-42(22(2)3,23(4)5)21-45-34(43)25-9-12-28(13-10-25)35(7,44)30-14-11-27(20-39-30)29-17-24(6)18-32(40-29)41-31-19-26(33(36)37)15-16-38-31/h11,14-20,22-23,25,28,33H,8-10,12-13,21H2,1-7H3,(H,38,40,41)/t25?,28?,35-/m1/s1
InChIKeyPFDCLJMJZVJPTH-FXDAAYRSSA-N
XLogP7.06
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.79
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate?
The IUPAC name of (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate (CID 75203798) is (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate.
What is the SMILES notation for (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate?
The canonical SMILES for (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate is CC[N+](COC(=O)C1CCC([C@@](C)([O-])c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1)(C(C)C)C(C)C.
What is the InChIKey of (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate?
The InChIKey is PFDCLJMJZVJPTH-FXDAAYRSSA-N. The full InChI is InChI=1S/C35H47F2N5O3/c1-8-42(22(2)3,23(4)5)21-45-34(43)25-9-12-28(13-10-25)35(7,44)30-14-11-27(20-39-30)29-17-24(6)18-32(40-29)41-31-19-26(33(36)37)15-16-38-31/h11,14-20,22-23,25,28,33H,8-10,12-13,21H2,1-7H3,(H,38,40,41)/t25?,28?,35-/m1/s1.
What are the key properties of (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate?
(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate has a molecular weight of 623.79 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-[[ethyl-di(propan-2-yl)azaniumyl]methoxycarbonyl]cyclohexyl]ethanolate is sourced from PubChem (CID 75203798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).