tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate

C33H33F3N6O4S — CID 171351970

IUPACtert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(Oc1cc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)C5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H33F3N6O4S/c1-19(23-7-5-6-8-24(23)33(34,35)36)45-26-14-27(47-29(26)30(37)43)25-16-38-28-13-20(9-12-41(25)28)21-15-39-42(17-21)22-10-11-40(18-22)31(44)46-32(2,3)4/h5-9,12-17,19,22H,10-11,18H2,1-4H3,(H2,37,43)
InChIKeyQFMHNLNKDQICLI-UHFFFAOYSA-N
MW666.73 g/mol
LogP7.37
Rot. Bonds7

About tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 171351970) has the molecular formula C33H33F3N6O4S and a molecular weight of 666.73 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID171351970
Molecular FormulaC33H33F3N6O4S
Molecular Weight666.73 g/mol
Exact Mass666.22
IUPAC Nametert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(Oc1cc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)C5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H33F3N6O4S/c1-19(23-7-5-6-8-24(23)33(34,35)36)45-26-14-27(47-29(26)30(37)43)25-16-38-28-13-20(9-12-41(25)28)21-15-39-42(17-21)22-10-11-40(18-22)31(44)46-32(2,3)4/h5-9,12-17,19,22H,10-11,18H2,1-4H3,(H2,37,43)
InChIKeyQFMHNLNKDQICLI-UHFFFAOYSA-N
XLogP7.37
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 171351970) is tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(Oc1cc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)C5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is QFMHNLNKDQICLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O4S/c1-19(23-7-5-6-8-24(23)33(34,35)36)45-26-14-27(47-29(26)30(37)43)25-16-38-28-13-20(9-12-41(25)28)21-15-39-42(17-21)22-10-11-40(18-22)31(44)46-32(2,3)4/h5-9,12-17,19,22H,10-11,18H2,1-4H3,(H2,37,43).
What are the key properties of tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 666.73 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171351970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).