ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C23H20F5N5O3 — CID 129050425

IUPACethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(NCc4c(F)cccc4F)cn3)n2)=NO1
InChIInChI=1S/C23H20F5N5O3/c1-3-35-21(34)22(2)10-18(32-36-22)17-9-19(23(26,27)28)33(31-17)20-8-7-13(11-30-20)29-12-14-15(24)5-4-6-16(14)25/h4-9,11,29H,3,10,12H2,1-2H3
InChIKeyPSRQRRANGSGOLC-UHFFFAOYSA-N
MW509.44 g/mol
LogP4.62
Rot. Bonds7

About ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 129050425) has the molecular formula C23H20F5N5O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID129050425
Molecular FormulaC23H20F5N5O3
Molecular Weight509.44 g/mol
Exact Mass509.15
IUPAC Nameethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(NCc4c(F)cccc4F)cn3)n2)=NO1
InChIInChI=1S/C23H20F5N5O3/c1-3-35-21(34)22(2)10-18(32-36-22)17-9-19(23(26,27)28)33(31-17)20-8-7-13(11-30-20)29-12-14-15(24)5-4-6-16(14)25/h4-9,11,29H,3,10,12H2,1-2H3
InChIKeyPSRQRRANGSGOLC-UHFFFAOYSA-N
XLogP4.62
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 129050425) is ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(NCc4c(F)cccc4F)cn3)n2)=NO1.
What is the InChIKey of ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is PSRQRRANGSGOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O3/c1-3-35-21(34)22(2)10-18(32-36-22)17-9-19(23(26,27)28)33(31-17)20-8-7-13(11-30-20)29-12-14-15(24)5-4-6-16(14)25/h4-9,11,29H,3,10,12H2,1-2H3.
What are the key properties of ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 509.44 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 129050425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).