4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C27H18BrClF3N5O3S — CID 166043601

IUPAC4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(Br)cc3NC(=O)[C@H]2Cc2ccccn2)cc1Cl
InChIInChI=1S/C27H18BrClF3N5O3S/c28-21-11-19-23(41-21)26(40)37(20(25(39)35-19)10-16-3-1-2-8-33-16)13-14-4-6-17(18(29)9-14)24(38)36-22-7-5-15(12-34-22)27(30,31)32/h1-9,11-12,20H,10,13H2,(H,35,39)(H,34,36,38)/t20-/m1/s1
InChIKeyZLVHFZAYKFIAIA-HXUWFJFHSA-N
MW664.89 g/mol
LogP6.43
Rot. Bonds6

About 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 166043601) has the molecular formula C27H18BrClF3N5O3S and a molecular weight of 664.89 g/mol. Its IUPAC name is 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID166043601
Molecular FormulaC27H18BrClF3N5O3S
Molecular Weight664.89 g/mol
Exact Mass663.00
IUPAC Name4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(Br)cc3NC(=O)[C@H]2Cc2ccccn2)cc1Cl
InChIInChI=1S/C27H18BrClF3N5O3S/c28-21-11-19-23(41-21)26(40)37(20(25(39)35-19)10-16-3-1-2-8-33-16)13-14-4-6-17(18(29)9-14)24(38)36-22-7-5-15(12-34-22)27(30,31)32/h1-9,11-12,20H,10,13H2,(H,35,39)(H,34,36,38)/t20-/m1/s1
InChIKeyZLVHFZAYKFIAIA-HXUWFJFHSA-N
XLogP6.43
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 166043601) is 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(Br)cc3NC(=O)[C@H]2Cc2ccccn2)cc1Cl.
What is the InChIKey of 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ZLVHFZAYKFIAIA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H18BrClF3N5O3S/c28-21-11-19-23(41-21)26(40)37(20(25(39)35-19)10-16-3-1-2-8-33-16)13-14-4-6-17(18(29)9-14)24(38)36-22-7-5-15(12-34-22)27(30,31)32/h1-9,11-12,20H,10,13H2,(H,35,39)(H,34,36,38)/t20-/m1/s1.
What are the key properties of 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 664.89 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-bromo-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 166043601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).