11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid

C23H25ClF3N7O5 — CID 156539337

About 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid

11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid (PubChem CID 156539337) has the molecular formula C23H25ClF3N7O5 and a molecular weight of 571.94 g/mol. Its IUPAC name is 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid.

Molecular Properties

• Compound Name: 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid
• PubChem CID: 156539337
• Molecular Formula: C23H25ClF3N7O5
• Molecular Weight: 571.94 g/mol
• Exact Mass: 571.16
• IUPAC Name: 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid
• SMILES: COc1c(C)cc(NC(=O)N2CC(C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1.O=CO
• InChI: InChI=1S/C22H23ClF3N7O3.CH2O2/c1-11-6-15(29-19(17(11)35-3)36-12-4-5-27-8-12)30-20(34)32-10-21(2,22(24,25)26)18-13(32)9-28-16-7-14(23)31-33(16)18;2-1-3/h6-7,9,12,27H,4-5,8,10H2,1-3H3,(H,29,30,34);1H,(H,2,3)/t12-,21?;/m0./s1
• InChIKey: MXQLPSDFBFUEML-HXWXANBWSA-N
• XLogP: 3.41
• TPSA: 143.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.94
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid?

The IUPAC name of 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid (CID 156539337) is 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid.

What is the SMILES notation for 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid?

The canonical SMILES for 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid is COc1c(C)cc(NC(=O)N2CC(C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1.O=CO.

What is the InChIKey of 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid?

The InChIKey is MXQLPSDFBFUEML-HXWXANBWSA-N. The full InChI is InChI=1S/C22H23ClF3N7O3.CH2O2/c1-11-6-15(29-19(17(11)35-3)36-12-4-5-27-8-12)30-20(34)32-10-21(2,22(24,25)26)18-13(32)9-28-16-7-14(23)31-33(16)18;2-1-3/h6-7,9,12,27H,4-5,8,10H2,1-3H3,(H,29,30,34);1H,(H,2,3)/t12-,21?;/m0./s1.

What are the key properties of 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid?

11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid has a molecular weight of 571.94 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-N-[5-methoxy-4-methyl-6-[(3S)-pyrrolidin-3-yl]oxy-2-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;formic acid is sourced from PubChem (CID 156539337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).