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

C21H20ClF3N6O3 — CID 24885454

IUPACethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H20ClF3N6O3/c1-2-34-20(33)14-9-28-17(13-8-27-16-12(13)6-11(22)7-26-16)30-18(14)31-5-3-4-15(31)19(32)29-10-21(23,24)25/h6-9,15H,2-5,10H2,1H3,(H,26,27)(H,29,32)/t15-/m1/s1
InChIKeyXVCQSBWDHMOROZ-OAHLLOKOSA-N
MW496.88 g/mol
LogP3.50
Rot. Bonds6

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

ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 24885454) has the molecular formula C21H20ClF3N6O3 and a molecular weight of 496.88 g/mol. Its IUPAC name is ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
PubChem CID24885454
Molecular FormulaC21H20ClF3N6O3
Molecular Weight496.88 g/mol
Exact Mass496.12
IUPAC Nameethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H20ClF3N6O3/c1-2-34-20(33)14-9-28-17(13-8-27-16-12(13)6-11(22)7-26-16)30-18(14)31-5-3-4-15(31)19(32)29-10-21(23,24)25/h6-9,15H,2-5,10H2,1H3,(H,26,27)(H,29,32)/t15-/m1/s1
InChIKeyXVCQSBWDHMOROZ-OAHLLOKOSA-N
XLogP3.50
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)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-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate (CID 24885454) is ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)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-(2,2,2-trifluoroethylcarbamoyl)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-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is XVCQSBWDHMOROZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20ClF3N6O3/c1-2-34-20(33)14-9-28-17(13-8-27-16-12(13)6-11(22)7-26-16)30-18(14)31-5-3-4-15(31)19(32)29-10-21(23,24)25/h6-9,15H,2-5,10H2,1H3,(H,26,27)(H,29,32)/t15-/m1/s1.
What are the key properties of ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 496.88 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 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-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 24885454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).