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

C27H24ClF4N3O6 — CID 58115626

IUPACmethyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate
SMILESC=Cc1cnc(Oc2cc(C(=O)OC)c(N(C(=O)c3ccc(Cl)cn3)C(COC)COC)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C27H24ClF4N3O6/c1-5-15-8-19(27(30,31)32)24(34-11-15)41-23-9-18(26(37)40-4)22(10-20(23)29)35(17(13-38-2)14-39-3)25(36)21-7-6-16(28)12-33-21/h5-12,17H,1,13-14H2,2-4H3
InChIKeyYFTBEFLWAUKLRF-UHFFFAOYSA-N
MW597.95 g/mol
LogP5.82
Rot. Bonds11

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

methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate (PubChem CID 58115626) has the molecular formula C27H24ClF4N3O6 and a molecular weight of 597.95 g/mol. Its IUPAC name is methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate
PubChem CID58115626
Molecular FormulaC27H24ClF4N3O6
Molecular Weight597.95 g/mol
Exact Mass597.13
IUPAC Namemethyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate
SMILESC=Cc1cnc(Oc2cc(C(=O)OC)c(N(C(=O)c3ccc(Cl)cn3)C(COC)COC)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C27H24ClF4N3O6/c1-5-15-8-19(27(30,31)32)24(34-11-15)41-23-9-18(26(37)40-4)22(10-20(23)29)35(17(13-38-2)14-39-3)25(36)21-7-6-16(28)12-33-21/h5-12,17H,1,13-14H2,2-4H3
InChIKeyYFTBEFLWAUKLRF-UHFFFAOYSA-N
XLogP5.82
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.95
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate (CID 58115626) is methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate is C=Cc1cnc(Oc2cc(C(=O)OC)c(N(C(=O)c3ccc(Cl)cn3)C(COC)COC)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?
The InChIKey is YFTBEFLWAUKLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N3O6/c1-5-15-8-19(27(30,31)32)24(34-11-15)41-23-9-18(26(37)40-4)22(10-20(23)29)35(17(13-38-2)14-39-3)25(36)21-7-6-16(28)12-33-21/h5-12,17H,1,13-14H2,2-4H3.
What are the key properties of methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?
methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate has a molecular weight of 597.95 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 58115626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).