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

C19H16ClF3N6O3 — CID 24884842

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H16ClF3N6O3/c20-9-4-10-11(7-25-15(10)24-6-9)16-27-12(18(31)32)5-14(28-16)29-3-1-2-13(29)17(30)26-8-19(21,22)23/h4-7,13H,1-3,8H2,(H,24,25)(H,26,30)(H,31,32)/t13-/m1/s1
InChIKeyCBIYSDGFWCDVJN-CYBMUJFWSA-N
MW468.82 g/mol
LogP3.02
Rot. Bonds5

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

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 24884842) has the molecular formula C19H16ClF3N6O3 and a molecular weight of 468.82 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID24884842
Molecular FormulaC19H16ClF3N6O3
Molecular Weight468.82 g/mol
Exact Mass468.09
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H16ClF3N6O3/c20-9-4-10-11(7-25-15(10)24-6-9)16-27-12(18(31)32)5-14(28-16)29-3-1-2-13(29)17(30)26-8-19(21,22)23/h4-7,13H,1-3,8H2,(H,24,25)(H,26,30)(H,31,32)/t13-/m1/s1
InChIKeyCBIYSDGFWCDVJN-CYBMUJFWSA-N
XLogP3.02
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (CID 24884842) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is O=C(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)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is CBIYSDGFWCDVJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16ClF3N6O3/c20-9-4-10-11(7-25-15(10)24-6-9)16-27-12(18(31)32)5-14(28-16)29-3-1-2-13(29)17(30)26-8-19(21,22)23/h4-7,13H,1-3,8H2,(H,24,25)(H,26,30)(H,31,32)/t13-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 468.82 g/mol, XLogP of 3.02, 5 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)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 24884842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).