2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H19ClF3N5O3S — CID 166043568

IUPAC2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C27H19ClF3N5O3S/c28-19-11-15(4-5-18(19)24(37)35-22-12-16(6-9-33-22)27(29,30)31)14-36-21(13-17-3-1-2-8-32-17)25(38)34-20-7-10-40-23(20)26(36)39/h1-12,21H,13-14H2,(H,34,38)(H,33,35,37)
InChIKeyRXFQVDYIZZGYEB-UHFFFAOYSA-N
MW586.00 g/mol
LogP5.67
Rot. Bonds6

About 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 166043568) has the molecular formula C27H19ClF3N5O3S and a molecular weight of 586.00 g/mol. Its IUPAC name is 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID166043568
Molecular FormulaC27H19ClF3N5O3S
Molecular Weight586.00 g/mol
Exact Mass585.08
IUPAC Name2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C27H19ClF3N5O3S/c28-19-11-15(4-5-18(19)24(37)35-22-12-16(6-9-33-22)27(29,30)31)14-36-21(13-17-3-1-2-8-32-17)25(38)34-20-7-10-40-23(20)26(36)39/h1-12,21H,13-14H2,(H,34,38)(H,33,35,37)
InChIKeyRXFQVDYIZZGYEB-UHFFFAOYSA-N
XLogP5.67
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.00
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 166043589
2-chloro-N-(4-cyclopropyloxy-2-pyridinyl)-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]benzamide
CID 166043590
2-chloro-4-[[7-cyclopropyl-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 166043614
2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167535435
2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 164916614
2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
CID 166043563
4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167574796
2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167564367
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167666572
2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 166043566
2-chloro-4-[[3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167642407
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167644368

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 166043568) is 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is RXFQVDYIZZGYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O3S/c28-19-11-15(4-5-18(19)24(37)35-22-12-16(6-9-33-22)27(29,30)31)14-36-21(13-17-3-1-2-8-32-17)25(38)34-20-7-10-40-23(20)26(36)39/h1-12,21H,13-14H2,(H,34,38)(H,33,35,37).
What are the key properties of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 586.00 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 166043568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).