tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate

C31H29ClF2N2O5 — CID 148619956

IUPACtert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
SMILESCOc1cn(C(CC2CC2(F)F)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C31H29ClF2N2O5/c1-30(2,3)41-29(39)19-7-5-18(6-8-19)11-26(37)25(12-21-15-31(21,33)34)36-17-27(40-4)24(14-28(36)38)23-13-22(32)10-9-20(23)16-35/h5-10,13-14,17,21,25H,11-12,15H2,1-4H3
InChIKeyNGBQESAOEANMCU-UHFFFAOYSA-N
MW583.03 g/mol
LogP6.40
Rot. Bonds9

About tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate

tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate (PubChem CID 148619956) has the molecular formula C31H29ClF2N2O5 and a molecular weight of 583.03 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
PubChem CID148619956
Molecular FormulaC31H29ClF2N2O5
Molecular Weight583.03 g/mol
Exact Mass582.17
IUPAC Nametert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
SMILESCOc1cn(C(CC2CC2(F)F)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C31H29ClF2N2O5/c1-30(2,3)41-29(39)19-7-5-18(6-8-19)11-26(37)25(12-21-15-31(21,33)34)36-17-27(40-4)24(14-28(36)38)23-13-22(32)10-9-20(23)16-35/h5-10,13-14,17,21,25H,11-12,15H2,1-4H3
InChIKeyNGBQESAOEANMCU-UHFFFAOYSA-N
XLogP6.40
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.03
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate?
The IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate (CID 148619956) is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate is COc1cn(C(CC2CC2(F)F)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate?
The InChIKey is NGBQESAOEANMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N2O5/c1-30(2,3)41-29(39)19-7-5-18(6-8-19)11-26(37)25(12-21-15-31(21,33)34)36-17-27(40-4)24(14-28(36)38)23-13-22(32)10-9-20(23)16-35/h5-10,13-14,17,21,25H,11-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate?
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate has a molecular weight of 583.03 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate is sourced from PubChem (CID 148619956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).