(5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C21H22Cl2N6O — CID 164600331

About (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600331) has the molecular formula C21H22Cl2N6O and a molecular weight of 445.35 g/mol. Its IUPAC name is (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 164600331
• Molecular Formula: C21H22Cl2N6O
• Molecular Weight: 445.35 g/mol
• Exact Mass: 444.12
• IUPAC Name: (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: CC1(C)C[C@@H](C(=O)Nc2cnc(N3CCCC3)c(Cl)c2)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C21H22Cl2N6O/c1-21(2)9-13(14-11-24-17-8-16(23)27-29(17)18(14)21)20(30)26-12-7-15(22)19(25-10-12)28-5-3-4-6-28/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,26,30)/t13-/m1/s1
• InChIKey: IPRXAVPRSXOZEM-CYBMUJFWSA-N
• XLogP: 4.43
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.35
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600331) is (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C)C[C@@H](C(=O)Nc2cnc(N3CCCC3)c(Cl)c2)c2cnc3cc(Cl)nn3c21.

What is the InChIKey of (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is IPRXAVPRSXOZEM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22Cl2N6O/c1-21(2)9-13(14-11-24-17-8-16(23)27-29(17)18(14)21)20(30)26-12-7-15(22)19(25-10-12)28-5-3-4-6-28/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,26,30)/t13-/m1/s1.

What are the key properties of (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

(5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 445.35 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).