2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile

C33H29ClF3N7O3 — CID 176827030

About 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile

2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile (PubChem CID 176827030) has the molecular formula C33H29ClF3N7O3 and a molecular weight of 664.09 g/mol. Its IUPAC name is 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile
• PubChem CID: 176827030
• Molecular Formula: C33H29ClF3N7O3
• Molecular Weight: 664.09 g/mol
• Exact Mass: 663.20
• IUPAC Name: 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile
• SMILES: C=CC(=O)N1Cc2ncc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(Cl)c43)cc2[C@@H]1CC#N
• InChI: InChI=1S/C33H29ClF3N7O3/c1-4-28(45)43-17-24-22(25(43)8-9-38)11-19(14-39-24)15-42-16-20-12-29(46)44(27-13-21(33(35,36)37)10-18(2)40-27)30(20)32(47)41(3)26-7-5-6-23(34)31(26)42/h4-7,10-11,13-14,20,25,30H,1,8,12,15-17H2,2-3H3/t20-,25+,30+/m1/s1
• InChIKey: HFXOWFMZFORVHT-MOXKEGGMSA-N
• XLogP: 5.34
• TPSA: 113.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.09
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile?

The IUPAC name of 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile (CID 176827030) is 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile.

What is the SMILES notation for 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile?

The canonical SMILES for 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile is C=CC(=O)N1Cc2ncc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(Cl)c43)cc2[C@@H]1CC#N.

What is the InChIKey of 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile?

The InChIKey is HFXOWFMZFORVHT-MOXKEGGMSA-N. The full InChI is InChI=1S/C33H29ClF3N7O3/c1-4-28(45)43-17-24-22(25(43)8-9-38)11-19(14-39-24)15-42-16-20-12-29(46)44(27-13-21(33(35,36)37)10-18(2)40-27)30(20)32(47)41(3)26-7-5-6-23(34)31(26)42/h4-7,10-11,13-14,20,25,30H,1,8,12,15-17H2,2-3H3/t20-,25+,30+/m1/s1.

What are the key properties of 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile?

2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile has a molecular weight of 664.09 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-[[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile is sourced from PubChem (CID 176827030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).