methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate

C102H98Cl5F4N9O18 — CID 158689659

IUPACmethyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=C(C)c1cc(C(C)(NC(=O)OCc2ccccc2)C(=O)OC)cc(-c2ccc(F)c(Cl)c2)n1.CCC(C)(O)c1cc(C(C)(NC(=O)OCc2ccccc2)C(=O)OC)cc(-c2ccc(F)c(Cl)c2)n1.COC(=O)C(C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CN)c1.COC(=O)C(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C27H28ClFN2O5.C26H27ClFN3O5.C26H24ClFN2O4.C23H19Cl2FN2O4/c1-5-26(2,34)23-15-19(14-22(30-23)18-11-12-21(29)20(28)13-18)27(3,24(32)35-4)31-25(33)36-16-17-9-7-6-8-10-17;1-25(34,15-29)22-13-18(12-21(30-22)17-9-10-20(28)19(27)11-17)26(2,23(32)35-3)31-24(33)36-14-16-7-5-4-6-8-16;1-16(2)22-13-19(14-23(29-22)18-10-11-21(28)20(27)12-18)26(3,24(31)33-4)30-25(32)34-15-17-8-6-5-7-9-17;1-23(21(29)31-2,28-22(30)32-13-14-6-4-3-5-7-14)16-11-19(27-20(25)12-16)15-8-9-18(26)17(24)10-15/h6-15,34H,5,16H2,1-4H3,(H,31,33);4-13,34H,14-15,29H2,1-3H3,(H,31,33);5-14H,1,15H2,2-4H3,(H,30,32);3-12H,13H2,1-2H3,(H,28,30)
InChIKeyIGELDMRXMZRLTR-UHFFFAOYSA-N
MW1991.21 g/mol
LogP20.89
Rot. Bonds29

About methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 158689659) has the molecular formula C102H98Cl5F4N9O18 and a molecular weight of 1991.21 g/mol. Its IUPAC name is methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID158689659
Molecular FormulaC102H98Cl5F4N9O18
Molecular Weight1991.21 g/mol
Exact Mass1987.54
IUPAC Namemethyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=C(C)c1cc(C(C)(NC(=O)OCc2ccccc2)C(=O)OC)cc(-c2ccc(F)c(Cl)c2)n1.CCC(C)(O)c1cc(C(C)(NC(=O)OCc2ccccc2)C(=O)OC)cc(-c2ccc(F)c(Cl)c2)n1.COC(=O)C(C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CN)c1.COC(=O)C(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C27H28ClFN2O5.C26H27ClFN3O5.C26H24ClFN2O4.C23H19Cl2FN2O4/c1-5-26(2,34)23-15-19(14-22(30-23)18-11-12-21(29)20(28)13-18)27(3,24(32)35-4)31-25(33)36-16-17-9-7-6-8-10-17;1-25(34,15-29)22-13-18(12-21(30-22)17-9-10-20(28)19(27)11-17)26(2,23(32)35-3)31-24(33)36-14-16-7-5-4-6-8-16;1-16(2)22-13-19(14-23(29-22)18-10-11-21(28)20(27)12-18)26(3,24(31)33-4)30-25(32)34-15-17-8-6-5-7-9-17;1-23(21(29)31-2,28-22(30)32-13-14-6-4-3-5-7-14)16-11-19(27-20(25)12-16)15-8-9-18(26)17(24)10-15/h6-15,34H,5,16H2,1-4H3,(H,31,33);4-13,34H,14-15,29H2,1-3H3,(H,31,33);5-14H,1,15H2,2-4H3,(H,30,32);3-12H,13H2,1-2H3,(H,28,30)
InChIKeyIGELDMRXMZRLTR-UHFFFAOYSA-N
XLogP20.89
TPSA376.56 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001991.21
LogP ≤ 520.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 158689659) is methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate is C=C(C)c1cc(C(C)(NC(=O)OCc2ccccc2)C(=O)OC)cc(-c2ccc(F)c(Cl)c2)n1.CCC(C)(O)c1cc(C(C)(NC(=O)OCc2ccccc2)C(=O)OC)cc(-c2ccc(F)c(Cl)c2)n1.COC(=O)C(C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(O)CN)c1.COC(=O)C(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is IGELDMRXMZRLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O5.C26H27ClFN3O5.C26H24ClFN2O4.C23H19Cl2FN2O4/c1-5-26(2,34)23-15-19(14-22(30-23)18-11-12-21(29)20(28)13-18)27(3,24(32)35-4)31-25(33)36-16-17-9-7-6-8-10-17;1-25(34,15-29)22-13-18(12-21(30-22)17-9-10-20(28)19(27)11-17)26(2,23(32)35-3)31-24(33)36-14-16-7-5-4-6-8-16;1-16(2)22-13-19(14-23(29-22)18-10-11-21(28)20(27)12-18)26(3,24(31)33-4)30-25(32)34-15-17-8-6-5-7-9-17;1-23(21(29)31-2,28-22(30)32-13-14-6-4-3-5-7-14)16-11-19(27-20(25)12-16)15-8-9-18(26)17(24)10-15/h6-15,34H,5,16H2,1-4H3,(H,31,33);4-13,34H,14-15,29H2,1-3H3,(H,31,33);5-14H,1,15H2,2-4H3,(H,30,32);3-12H,13H2,1-2H3,(H,28,30).
What are the key properties of methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 1991.21 g/mol, XLogP of 20.89, 29 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-amino-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-chloro-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-(2-hydroxybutan-2-yl)-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-prop-1-en-2-yl-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 158689659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).