tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate

C23H22F2N2O2 — CID 56965981

IUPACtert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCc1ccc(Nc2ccc(-c3cccc(F)c3F)nc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H22F2N2O2/c1-14-8-10-20(17(12-14)22(28)29-23(2,3)4)27-15-9-11-19(26-13-15)16-6-5-7-18(24)21(16)25/h5-13,27H,1-4H3
InChIKeyFCCHDWVKVVEFBM-UHFFFAOYSA-N
MW396.44 g/mol
LogP6.03
Rot. Bonds4

About tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate

tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate (PubChem CID 56965981) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate
PubChem CID56965981
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Nametert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate
SMILESCc1ccc(Nc2ccc(-c3cccc(F)c3F)nc2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H22F2N2O2/c1-14-8-10-20(17(12-14)22(28)29-23(2,3)4)27-15-9-11-19(26-13-15)16-6-5-7-18(24)21(16)25/h5-13,27H,1-4H3
InChIKeyFCCHDWVKVVEFBM-UHFFFAOYSA-N
XLogP6.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The IUPAC name of tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate (CID 56965981) is tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate.
What is the SMILES notation for tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The canonical SMILES for tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate is Cc1ccc(Nc2ccc(-c3cccc(F)c3F)nc2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?
The InChIKey is FCCHDWVKVVEFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c1-14-8-10-20(17(12-14)22(28)29-23(2,3)4)27-15-9-11-19(26-13-15)16-6-5-7-18(24)21(16)25/h5-13,27H,1-4H3.
What are the key properties of tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate?
tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate has a molecular weight of 396.44 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(2,3-difluorophenyl)-3-pyridinyl]amino]-5-methylbenzoate is sourced from PubChem (CID 56965981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).