ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate

C22H22ClF3N6O3 — CID 59422138

About ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate

ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 59422138) has the molecular formula C22H22ClF3N6O3 and a molecular weight of 510.90 g/mol. Its IUPAC name is ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate
• PubChem CID: 59422138
• Molecular Formula: C22H22ClF3N6O3
• Molecular Weight: 510.90 g/mol
• Exact Mass: 510.14
• IUPAC Name: ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)N(C)CC(F)(F)F
• InChI: InChI=1S/C22H22ClF3N6O3/c1-3-35-21(34)15-10-29-18(14-9-28-17-13(14)7-12(23)8-27-17)30-19(15)32-6-4-5-16(32)20(33)31(2)11-22(24,25)26/h7-10,16H,3-6,11H2,1-2H3,(H,27,28)/t16-/m1/s1
• InChIKey: WDGKFCOTRAUJHI-MRXNPFEDSA-N
• XLogP: 3.84
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate (CID 59422138) is ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)N(C)CC(F)(F)F.

What is the InChIKey of ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate?

The InChIKey is WDGKFCOTRAUJHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22ClF3N6O3/c1-3-35-21(34)15-10-29-18(14-9-28-17-13(14)7-12(23)8-27-17)30-19(15)32-6-4-5-16(32)20(33)31(2)11-22(24,25)26/h7-10,16H,3-6,11H2,1-2H3,(H,27,28)/t16-/m1/s1.

What are the key properties of ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate?

ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 510.90 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 59422138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).