methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate

C24H19F4N3O5 — CID 90039518

IUPACmethyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21
InChIInChI=1S/C24H19F4N3O5/c1-34-21(32)15-5-2-3-6-17(15)30-22(33)31-23(10-12-35-19-7-4-11-29-20(19)23)14-8-9-18(16(25)13-14)36-24(26,27)28/h2-9,11,13H,10,12H2,1H3,(H2,30,31,33)
InChIKeyDKAYPCJIVWUKJS-UHFFFAOYSA-N
MW505.42 g/mol
LogP4.75
Rot. Bonds5

About methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate

methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate (PubChem CID 90039518) has the molecular formula C24H19F4N3O5 and a molecular weight of 505.42 g/mol. Its IUPAC name is methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate
PubChem CID90039518
Molecular FormulaC24H19F4N3O5
Molecular Weight505.42 g/mol
Exact Mass505.13
IUPAC Namemethyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21
InChIInChI=1S/C24H19F4N3O5/c1-34-21(32)15-5-2-3-6-17(15)30-22(33)31-23(10-12-35-19-7-4-11-29-20(19)23)14-8-9-18(16(25)13-14)36-24(26,27)28/h2-9,11,13H,10,12H2,1H3,(H2,30,31,33)
InChIKeyDKAYPCJIVWUKJS-UHFFFAOYSA-N
XLogP4.75
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate (CID 90039518) is methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NC1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21.
What is the InChIKey of methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate?
The InChIKey is DKAYPCJIVWUKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O5/c1-34-21(32)15-5-2-3-6-17(15)30-22(33)31-23(10-12-35-19-7-4-11-29-20(19)23)14-8-9-18(16(25)13-14)36-24(26,27)28/h2-9,11,13H,10,12H2,1H3,(H2,30,31,33).
What are the key properties of methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate?
methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate has a molecular weight of 505.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoylamino]benzoate is sourced from PubChem (CID 90039518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).