N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

C33H33F3N6O2S — CID 149270679

IUPACN-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
SMILESCCN1CCN(Cc2cc(C(=O)N3Cc4ccc(-c5ccc6nc(NC(=O)C7CC7)sc6n5)cc4C3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H33F3N6O2S/c1-2-40-9-11-41(12-10-40)17-20-13-24(16-26(14-20)33(34,35)36)31(44)42-18-23-6-5-22(15-25(23)19-42)27-7-8-28-30(37-27)45-32(38-28)39-29(43)21-3-4-21/h5-8,13-16,21H,2-4,9-12,17-19H2,1H3,(H,38,39,43)
InChIKeyXRABUZCZUBTPGT-UHFFFAOYSA-N
MW634.73 g/mol
LogP6.02
Rot. Bonds7

About N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 149270679) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID149270679
Molecular FormulaC33H33F3N6O2S
Molecular Weight634.73 g/mol
Exact Mass634.23
IUPAC NameN-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
SMILESCCN1CCN(Cc2cc(C(=O)N3Cc4ccc(-c5ccc6nc(NC(=O)C7CC7)sc6n5)cc4C3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H33F3N6O2S/c1-2-40-9-11-41(12-10-40)17-20-13-24(16-26(14-20)33(34,35)36)31(44)42-18-23-6-5-22(15-25(23)19-42)27-7-8-28-30(37-27)45-32(38-28)39-29(43)21-3-4-21/h5-8,13-16,21H,2-4,9-12,17-19H2,1H3,(H,38,39,43)
InChIKeyXRABUZCZUBTPGT-UHFFFAOYSA-N
XLogP6.02
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide (CID 149270679) is N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide is CCN1CCN(Cc2cc(C(=O)N3Cc4ccc(-c5ccc6nc(NC(=O)C7CC7)sc6n5)cc4C3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is XRABUZCZUBTPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-2-40-9-11-41(12-10-40)17-20-13-24(16-26(14-20)33(34,35)36)31(44)42-18-23-6-5-22(15-25(23)19-42)27-7-8-28-30(37-27)45-32(38-28)39-29(43)21-3-4-21/h5-8,13-16,21H,2-4,9-12,17-19H2,1H3,(H,38,39,43).
What are the key properties of N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 634.73 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-5-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 149270679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).