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

C32H40F2N5O4+ — CID 75203560

IUPAC(4-methylmorpholin-4-ium-4-yl)methyl 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)OC[N+]4(C)CCOCC4)CC3)nc2)c1
InChIInChI=1S/C32H40F2N5O4/c1-21-16-26(37-29(17-21)38-28-18-23(30(33)34)10-11-35-28)24-6-9-27(36-19-24)32(2,41)25-7-4-22(5-8-25)31(40)43-20-39(3)12-14-42-15-13-39/h6,9-11,16-19,22,25,30,41H,4-5,7-8,12-15,20H2,1-3H3,(H,35,37,38)/q+1/t22?,25?,32-/m1/s1
InChIKeyGYPYVJBQVUPGMX-AJTARLIOSA-N
MW596.70 g/mol
LogP5.52
Rot. Bonds9

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

(4-methylmorpholin-4-ium-4-yl)methyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 75203560) has the molecular formula C32H40F2N5O4+ and a molecular weight of 596.70 g/mol. Its IUPAC name is (4-methylmorpholin-4-ium-4-yl)methyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methylmorpholin-4-ium-4-yl)methyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID75203560
Molecular FormulaC32H40F2N5O4+
Molecular Weight596.70 g/mol
Exact Mass596.30
IUPAC Name(4-methylmorpholin-4-ium-4-yl)methyl 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)OC[N+]4(C)CCOCC4)CC3)nc2)c1
InChIInChI=1S/C32H40F2N5O4/c1-21-16-26(37-29(17-21)38-28-18-23(30(33)34)10-11-35-28)24-6-9-27(36-19-24)32(2,41)25-7-4-22(5-8-25)31(40)43-20-39(3)12-14-42-15-13-39/h6,9-11,16-19,22,25,30,41H,4-5,7-8,12-15,20H2,1-3H3,(H,35,37,38)/q+1/t22?,25?,32-/m1/s1
InChIKeyGYPYVJBQVUPGMX-AJTARLIOSA-N
XLogP5.52
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4-methylmorpholin-4-ium-4-yl)methyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate 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 (4-methylmorpholin-4-ium-4-yl)methyl 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 (4-methylmorpholin-4-ium-4-yl)methyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 75203560) is (4-methylmorpholin-4-ium-4-yl)methyl 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 (4-methylmorpholin-4-ium-4-yl)methyl 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 (4-methylmorpholin-4-ium-4-yl)methyl 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)OC[N+]4(C)CCOCC4)CC3)nc2)c1.
What is the InChIKey of (4-methylmorpholin-4-ium-4-yl)methyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is GYPYVJBQVUPGMX-AJTARLIOSA-N. The full InChI is InChI=1S/C32H40F2N5O4/c1-21-16-26(37-29(17-21)38-28-18-23(30(33)34)10-11-35-28)24-6-9-27(36-19-24)32(2,41)25-7-4-22(5-8-25)31(40)43-20-39(3)12-14-42-15-13-39/h6,9-11,16-19,22,25,30,41H,4-5,7-8,12-15,20H2,1-3H3,(H,35,37,38)/q+1/t22?,25?,32-/m1/s1.
What are the key properties of (4-methylmorpholin-4-ium-4-yl)methyl 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
(4-methylmorpholin-4-ium-4-yl)methyl 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 596.70 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylmorpholin-4-ium-4-yl)methyl 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 75203560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).