5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide

C33H34F3N7O3S — CID 152642847

IUPAC5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3Cc4ccc(Oc5ccc6nc(NC(=O)C7CC7)sc6n5)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H34F3N7O3S/c1-2-41-11-13-42(14-12-41)17-22-5-7-24(16-26(22)33(34,35)36)37-32(45)43-18-21-6-8-25(15-23(21)19-43)46-28-10-9-27-30(39-28)47-31(38-27)40-29(44)20-3-4-20/h5-10,15-16,20H,2-4,11-14,17-19H2,1H3,(H,37,45)(H,38,40,44)
InChIKeyZFXVTHFPUOMHHA-UHFFFAOYSA-N
MW665.74 g/mol
LogP6.54
Rot. Bonds8

About 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide

5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 152642847) has the molecular formula C33H34F3N7O3S and a molecular weight of 665.74 g/mol. Its IUPAC name is 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID152642847
Molecular FormulaC33H34F3N7O3S
Molecular Weight665.74 g/mol
Exact Mass665.24
IUPAC Name5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3Cc4ccc(Oc5ccc6nc(NC(=O)C7CC7)sc6n5)cc4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H34F3N7O3S/c1-2-41-11-13-42(14-12-41)17-22-5-7-24(16-26(22)33(34,35)36)37-32(45)43-18-21-6-8-25(15-23(21)19-43)46-28-10-9-27-30(39-28)47-31(38-27)40-29(44)20-3-4-20/h5-10,15-16,20H,2-4,11-14,17-19H2,1H3,(H,37,45)(H,38,40,44)
InChIKeyZFXVTHFPUOMHHA-UHFFFAOYSA-N
XLogP6.54
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 152642847) is 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3Cc4ccc(Oc5ccc6nc(NC(=O)C7CC7)sc6n5)cc4C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is ZFXVTHFPUOMHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O3S/c1-2-41-11-13-42(14-12-41)17-22-5-7-24(16-26(22)33(34,35)36)37-32(45)43-18-21-6-8-25(15-23(21)19-43)46-28-10-9-27-30(39-28)47-31(38-27)40-29(44)20-3-4-20/h5-10,15-16,20H,2-4,11-14,17-19H2,1H3,(H,37,45)(H,38,40,44).
What are the key properties of 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide?
5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 665.74 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 152642847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).