2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide

C22H23ClF3N7O2 — CID 59422329

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 59422329) has the molecular formula C22H23ClF3N7O2 and a molecular weight of 509.92 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 59422329
• Molecular Formula: C22H23ClF3N7O2
• Molecular Weight: 509.92 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
• SMILES: CCCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
• InChI: InChI=1S/C22H23ClF3N7O2/c1-2-5-27-20(34)15-8-17(33-6-3-4-16(33)21(35)30-11-22(24,25)26)32-19(31-15)14-10-29-18-13(14)7-12(23)9-28-18/h7-10,16H,2-6,11H2,1H3,(H,27,34)(H,28,29)(H,30,35)/t16-/m1/s1
• InChIKey: NZSFTBPRXCAOKK-MRXNPFEDSA-N
• XLogP: 3.46
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.92
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (CID 59422329) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is CCCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.

What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is NZSFTBPRXCAOKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23ClF3N7O2/c1-2-5-27-20(34)15-8-17(33-6-3-4-16(33)21(35)30-11-22(24,25)26)32-19(31-15)14-10-29-18-13(14)7-12(23)9-28-18/h7-10,16H,2-6,11H2,1H3,(H,27,34)(H,28,29)(H,30,35)/t16-/m1/s1.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 509.92 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 59422329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).