(3R)-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

C22H23ClF3N7O3 — CID 156539342

About (3R)-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

(3R)-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 (PubChem CID 156539342) has the molecular formula C22H23ClF3N7O3 and a molecular weight of 525.92 g/mol. Its IUPAC name is (3R)-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.

Molecular Properties

• Compound Name: (3R)-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
• PubChem CID: 156539342
• Molecular Formula: C22H23ClF3N7O3
• Molecular Weight: 525.92 g/mol
• Exact Mass: 525.15
• IUPAC Name: (3R)-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
• SMILES: COc1c(C)cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1
• InChI: InChI=1S/C22H23ClF3N7O3/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/h6-7,9,12,27H,4-5,8,10H2,1-3H3,(H,29,30,34)/t12-,21+/m0/s1
• InChIKey: UPWZRLDNPDGEMM-LAJNKCICSA-N
• XLogP: 3.71
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.92
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-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?

The IUPAC name of (3R)-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 (CID 156539342) is (3R)-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.

What is the SMILES notation for (3R)-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?

The canonical SMILES for (3R)-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 is COc1c(C)cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)nc1O[C@H]1CCNC1.

What is the InChIKey of (3R)-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?

The InChIKey is UPWZRLDNPDGEMM-LAJNKCICSA-N. The full InChI is InChI=1S/C22H23ClF3N7O3/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/h6-7,9,12,27H,4-5,8,10H2,1-3H3,(H,29,30,34)/t12-,21+/m0/s1.

What are the key properties of (3R)-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?

(3R)-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 has a molecular weight of 525.92 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-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 is sourced from PubChem (CID 156539342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).