2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C29H22ClF3N6O3S — CID 166043550

IUPAC2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(C4CC4)nc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C29H22ClF3N6O3S/c30-20-11-15(4-8-19(20)25(40)36-22-9-7-17(13-35-22)29(31,32)33)14-39-21(12-18-3-1-2-10-34-18)26(41)37-24-23(28(39)42)43-27(38-24)16-5-6-16/h1-4,7-11,13,16,21H,5-6,12,14H2,(H,37,41)(H,35,36,40)
InChIKeyBZJLJAPDKCHXDI-UHFFFAOYSA-N
MW627.05 g/mol
LogP5.94
Rot. Bonds7

About 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 166043550) has the molecular formula C29H22ClF3N6O3S and a molecular weight of 627.05 g/mol. Its IUPAC name is 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID166043550
Molecular FormulaC29H22ClF3N6O3S
Molecular Weight627.05 g/mol
Exact Mass626.11
IUPAC Name2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(C4CC4)nc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C29H22ClF3N6O3S/c30-20-11-15(4-8-19(20)25(40)36-22-9-7-17(13-35-22)29(31,32)33)14-39-21(12-18-3-1-2-10-34-18)26(41)37-24-23(28(39)42)43-27(38-24)16-5-6-16/h1-4,7-11,13,16,21H,5-6,12,14H2,(H,37,41)(H,35,36,40)
InChIKeyBZJLJAPDKCHXDI-UHFFFAOYSA-N
XLogP5.94
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.05
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 166043550) is 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(C4CC4)nc3NC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is BZJLJAPDKCHXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N6O3S/c30-20-11-15(4-8-19(20)25(40)36-22-9-7-17(13-35-22)29(31,32)33)14-39-21(12-18-3-1-2-10-34-18)26(41)37-24-23(28(39)42)43-27(38-24)16-5-6-16/h1-4,7-11,13,16,21H,5-6,12,14H2,(H,37,41)(H,35,36,40).
What are the key properties of 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 627.05 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-[1,3]thiazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 166043550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).