methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C26H24ClF4N3O7 — CID 58115638

IUPACmethyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CO)cc2C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C26H24ClF4N3O7/c1-38-12-16(13-39-2)34(24(36)20-5-4-15(27)10-32-20)21-8-19(28)22(7-17(21)25(37)40-3)41-23-18(26(29,30)31)6-14(11-35)9-33-23/h4-10,16,35H,11-13H2,1-3H3
InChIKeyNCSDPKBTUPBUJM-UHFFFAOYSA-N
MW601.94 g/mol
LogP4.67
Rot. Bonds11

About methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 58115638) has the molecular formula C26H24ClF4N3O7 and a molecular weight of 601.94 g/mol. Its IUPAC name is methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID58115638
Molecular FormulaC26H24ClF4N3O7
Molecular Weight601.94 g/mol
Exact Mass601.12
IUPAC Namemethyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CO)cc2C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C26H24ClF4N3O7/c1-38-12-16(13-39-2)34(24(36)20-5-4-15(27)10-32-20)21-8-19(28)22(7-17(21)25(37)40-3)41-23-18(26(29,30)31)6-14(11-35)9-33-23/h4-10,16,35H,11-13H2,1-3H3
InChIKeyNCSDPKBTUPBUJM-UHFFFAOYSA-N
XLogP4.67
TPSA120.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.94
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 58115638) is methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CO)cc2C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is NCSDPKBTUPBUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF4N3O7/c1-38-12-16(13-39-2)34(24(36)20-5-4-15(27)10-32-20)21-8-19(28)22(7-17(21)25(37)40-3)41-23-18(26(29,30)31)6-14(11-35)9-33-23/h4-10,16,35H,11-13H2,1-3H3.
What are the key properties of methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 601.94 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 58115638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).