tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate

C26H29ClF3N3O5 — CID 135205549

IUPACtert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
SMILESCOCCC(C(=O)OC(C)(C)C)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(CC(F)(F)F)c2)cc1=O
InChIInChI=1S/C26H29ClF3N3O5/c1-25(2,3)38-24(35)21(8-9-36-4)33-14-22(37-5)20(11-23(33)34)19-10-17(27)6-7-18(19)16-12-31-32(13-16)15-26(28,29)30/h6-7,10-14,21H,8-9,15H2,1-5H3
InChIKeyFCLGMJVDKCTYSL-UHFFFAOYSA-N
MW555.98 g/mol
LogP5.52
Rot. Bonds9

About tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate

tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate (PubChem CID 135205549) has the molecular formula C26H29ClF3N3O5 and a molecular weight of 555.98 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
PubChem CID135205549
Molecular FormulaC26H29ClF3N3O5
Molecular Weight555.98 g/mol
Exact Mass555.17
IUPAC Nametert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
SMILESCOCCC(C(=O)OC(C)(C)C)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(CC(F)(F)F)c2)cc1=O
InChIInChI=1S/C26H29ClF3N3O5/c1-25(2,3)38-24(35)21(8-9-36-4)33-14-22(37-5)20(11-23(33)34)19-10-17(27)6-7-18(19)16-12-31-32(13-16)15-26(28,29)30/h6-7,10-14,21H,8-9,15H2,1-5H3
InChIKeyFCLGMJVDKCTYSL-UHFFFAOYSA-N
XLogP5.52
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
The IUPAC name of tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate (CID 135205549) is tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
The canonical SMILES for tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate is COCCC(C(=O)OC(C)(C)C)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(CC(F)(F)F)c2)cc1=O.
What is the InChIKey of tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
The InChIKey is FCLGMJVDKCTYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O5/c1-25(2,3)38-24(35)21(8-9-36-4)33-14-22(37-5)20(11-23(33)34)19-10-17(27)6-7-18(19)16-12-31-32(13-16)15-26(28,29)30/h6-7,10-14,21H,8-9,15H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate?
tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate has a molecular weight of 555.98 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate is sourced from PubChem (CID 135205549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).