(11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C28H32ClF3N6O3 — CID 166870649

About (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166870649) has the molecular formula C28H32ClF3N6O3 and a molecular weight of 593.05 g/mol. Its IUPAC name is (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

• Compound Name: (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
• PubChem CID: 166870649
• Molecular Formula: C28H32ClF3N6O3
• Molecular Weight: 593.05 g/mol
• Exact Mass: 592.22
• IUPAC Name: (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
• SMILES: C=CC(=O)N1CCN2C(=O)c3c(N4CC(N(C)C)CC4(C)C)nc(-c4ncccc4C(F)(F)F)c(Cl)c3OC[C@H]2C1
• InChI: InChI=1S/C28H32ClF3N6O3/c1-6-19(39)36-10-11-37-17(13-36)15-41-24-20(26(37)40)25(38-14-16(35(4)5)12-27(38,2)3)34-23(21(24)29)22-18(28(30,31)32)8-7-9-33-22/h6-9,16-17H,1,10-15H2,2-5H3/t16?,17-/m1/s1
• InChIKey: AATBYDIRMXUPHV-ZYMOGRSISA-N
• XLogP: 3.97
• TPSA: 82.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.05
LogP ≤ 5	3.97
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 (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The IUPAC name of (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870649) is (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

What is the SMILES notation for (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The canonical SMILES for (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C=CC(=O)N1CCN2C(=O)c3c(N4CC(N(C)C)CC4(C)C)nc(-c4ncccc4C(F)(F)F)c(Cl)c3OC[C@H]2C1.

What is the InChIKey of (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The InChIKey is AATBYDIRMXUPHV-ZYMOGRSISA-N. The full InChI is InChI=1S/C28H32ClF3N6O3/c1-6-19(39)36-10-11-37-17(13-36)15-41-24-20(26(37)40)25(38-14-16(35(4)5)12-27(38,2)3)34-23(21(24)29)22-18(28(30,31)32)8-7-9-33-22/h6-9,16-17H,1,10-15H2,2-5H3/t16?,17-/m1/s1.

What are the key properties of (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

(11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 593.05 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166870649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).