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

C22H21ClF3N7O2 — CID 59422418

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclopropyl-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-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 59422418) has the molecular formula C22H21ClF3N7O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclopropyl-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-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 59422418
• Molecular Formula: C22H21ClF3N7O2
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.14
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
• SMILES: O=C(NC1CC1)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
• InChI: InChI=1S/C22H21ClF3N7O2/c23-11-6-13-14(9-28-18(13)27-8-11)19-31-15(20(34)30-12-3-4-12)7-17(32-19)33-5-1-2-16(33)21(35)29-10-22(24,25)26/h6-9,12,16H,1-5,10H2,(H,27,28)(H,29,35)(H,30,34)/t16-/m1/s1
• InChIKey: VJEXANAOOLKQRW-MRXNPFEDSA-N
• XLogP: 3.21
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.90
LogP ≤ 5	3.21
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-cyclopropyl-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-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (CID 59422418) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclopropyl-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-cyclopropyl-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-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is O=C(NC1CC1)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-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is VJEXANAOOLKQRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClF3N7O2/c23-11-6-13-14(9-28-18(13)27-8-11)19-31-15(20(34)30-12-3-4-12)7-17(32-19)33-5-1-2-16(33)21(35)29-10-22(24,25)26/h6-9,12,16H,1-5,10H2,(H,27,28)(H,29,35)(H,30,34)/t16-/m1/s1.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclopropyl-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-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 507.90 g/mol, XLogP of 3.21, 6 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-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 59422418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).