2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide

C24H22F5N3O3S — CID 90154162

IUPAC2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide
SMILESCCCC(C)C(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(C4(C(F)(F)F)CC4)cnc3s2)c1F
InChIInChI=1S/C24H22F5N3O3S/c1-3-4-12(2)20(33)32-21(34)18-14(25)5-6-16(19(18)26)35-11-17-31-15-9-13(10-30-22(15)36-17)23(7-8-23)24(27,28)29/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,32,33,34)
InChIKeyABJXFUGVRJHMQK-UHFFFAOYSA-N
MW527.52 g/mol
LogP5.84
Rot. Bonds8

About 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide

2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide (PubChem CID 90154162) has the molecular formula C24H22F5N3O3S and a molecular weight of 527.52 g/mol. Its IUPAC name is 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide
PubChem CID90154162
Molecular FormulaC24H22F5N3O3S
Molecular Weight527.52 g/mol
Exact Mass527.13
IUPAC Name2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide
SMILESCCCC(C)C(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(C4(C(F)(F)F)CC4)cnc3s2)c1F
InChIInChI=1S/C24H22F5N3O3S/c1-3-4-12(2)20(33)32-21(34)18-14(25)5-6-16(19(18)26)35-11-17-31-15-9-13(10-30-22(15)36-17)23(7-8-23)24(27,28)29/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,32,33,34)
InChIKeyABJXFUGVRJHMQK-UHFFFAOYSA-N
XLogP5.84
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide?
The IUPAC name of 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide (CID 90154162) is 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide.
What is the SMILES notation for 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide?
The canonical SMILES for 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide is CCCC(C)C(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(C4(C(F)(F)F)CC4)cnc3s2)c1F.
What is the InChIKey of 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide?
The InChIKey is ABJXFUGVRJHMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N3O3S/c1-3-4-12(2)20(33)32-21(34)18-14(25)5-6-16(19(18)26)35-11-17-31-15-9-13(10-30-22(15)36-17)23(7-8-23)24(27,28)29/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,32,33,34).
What are the key properties of 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide?
2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide has a molecular weight of 527.52 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(2-methylpentanoyl)-3-[[6-[1-(trifluoromethyl)cyclopropyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide is sourced from PubChem (CID 90154162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).