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

C34H35F3N6O4S — CID 171355954

IUPACtert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(Oc1cc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C34H35F3N6O4S/c1-20(24-7-5-6-8-25(24)34(35,36)37)46-27-16-28(48-30(27)31(38)44)26-18-39-29-15-21(9-14-42(26)29)22-17-40-43(19-22)23-10-12-41(13-11-23)32(45)47-33(2,3)4/h5-9,14-20,23H,10-13H2,1-4H3,(H2,38,44)
InChIKeyKCOGBRVHGKNKBG-UHFFFAOYSA-N
MW680.75 g/mol
LogP7.76
Rot. Bonds7

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

tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171355954) has the molecular formula C34H35F3N6O4S and a molecular weight of 680.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID171355954
Molecular FormulaC34H35F3N6O4S
Molecular Weight680.75 g/mol
Exact Mass680.24
IUPAC Nametert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(Oc1cc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C34H35F3N6O4S/c1-20(24-7-5-6-8-25(24)34(35,36)37)46-27-16-28(48-30(27)31(38)44)26-18-39-29-15-21(9-14-42(26)29)22-17-40-43(19-22)23-10-12-41(13-11-23)32(45)47-33(2,3)4/h5-9,14-20,23H,10-13H2,1-4H3,(H2,38,44)
InChIKeyKCOGBRVHGKNKBG-UHFFFAOYSA-N
XLogP7.76
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 171355954) is tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(Oc1cc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KCOGBRVHGKNKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O4S/c1-20(24-7-5-6-8-25(24)34(35,36)37)46-27-16-28(48-30(27)31(38)44)26-18-39-29-15-21(9-14-42(26)29)22-17-40-43(19-22)23-10-12-41(13-11-23)32(45)47-33(2,3)4/h5-9,14-20,23H,10-13H2,1-4H3,(H2,38,44).
What are the key properties of tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 680.75 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[5-carbamoyl-4-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171355954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).