(3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C20H12Cl2F3N9O — CID 156539447

About (3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-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-chloro-6-(4-cyanopyrazol-1-yl)-3-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 156539447) has the molecular formula C20H12Cl2F3N9O and a molecular weight of 522.28 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-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-chloro-6-(4-cyanopyrazol-1-yl)-3-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: 156539447
• Molecular Formula: C20H12Cl2F3N9O
• Molecular Weight: 522.28 g/mol
• Exact Mass: 521.05
• IUPAC Name: (3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-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: C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnc(-n3cc(C#N)cn3)c(Cl)c2)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C20H12Cl2F3N9O/c1-19(20(23,24)25)9-32(13-7-27-15-3-14(22)31-34(15)16(13)19)18(35)30-11-2-12(21)17(28-6-11)33-8-10(4-26)5-29-33/h2-3,5-8H,9H2,1H3,(H,30,35)/t19-/m1/s1
• InChIKey: TZKPPMJTADZOBK-LJQANCHMSA-N
• XLogP: 4.36
• TPSA: 117.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.28
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-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-chloro-6-(4-cyanopyrazol-1-yl)-3-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 156539447) is (3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-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-chloro-6-(4-cyanopyrazol-1-yl)-3-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-chloro-6-(4-cyanopyrazol-1-yl)-3-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 C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnc(-n3cc(C#N)cn3)c(Cl)c2)c2cnc3cc(Cl)nn3c21.

What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-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 TZKPPMJTADZOBK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H12Cl2F3N9O/c1-19(20(23,24)25)9-32(13-7-27-15-3-14(22)31-34(15)16(13)19)18(35)30-11-2-12(21)17(28-6-11)33-8-10(4-26)5-29-33/h2-3,5-8H,9H2,1H3,(H,30,35)/t19-/m1/s1.

What are the key properties of (3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-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-chloro-6-(4-cyanopyrazol-1-yl)-3-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 522.28 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-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 156539447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).