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

C20H18ClF3N6O3 — CID 24884841

IUPACmethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C20H18ClF3N6O3/c1-33-19(32)13-6-15(30-4-2-3-14(30)18(31)27-9-20(22,23)24)29-17(28-13)12-8-26-16-11(12)5-10(21)7-25-16/h5-8,14H,2-4,9H2,1H3,(H,25,26)(H,27,31)/t14-/m1/s1
InChIKeyOCWCHIGCKUAYBE-CQSZACIVSA-N
MW482.85 g/mol
LogP3.11
Rot. Bonds5

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

methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 24884841) has the molecular formula C20H18ClF3N6O3 and a molecular weight of 482.85 g/mol. Its IUPAC name is methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
PubChem CID24884841
Molecular FormulaC20H18ClF3N6O3
Molecular Weight482.85 g/mol
Exact Mass482.11
IUPAC Namemethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C20H18ClF3N6O3/c1-33-19(32)13-6-15(30-4-2-3-14(30)18(31)27-9-20(22,23)24)29-17(28-13)12-8-26-16-11(12)5-10(21)7-25-16/h5-8,14H,2-4,9H2,1H3,(H,25,26)(H,27,31)/t14-/m1/s1
InChIKeyOCWCHIGCKUAYBE-CQSZACIVSA-N
XLogP3.11
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.85
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

Methyl 4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrole-2-carboxylate
CID 139487457
4,5-dichloro-N-[(2S)-1-(5,7-dihydrofuro[3,4-d]pyrimidin-2-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]-1H-pyrrole-2-carboxamide
CID 177648347
(6-chloro-3-pyridinyl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 172472020
(6-chloro-2-pyridinyl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 172472179
(3-chloro-2-pyridinyl)methyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 172472456
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
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
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidine-4-carboxylic acid
CID 57597856
4-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)-N-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carboxamide
CID 57647352
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
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422146
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422164

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate (CID 24884841) is methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is OCWCHIGCKUAYBE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18ClF3N6O3/c1-33-19(32)13-6-15(30-4-2-3-14(30)18(31)27-9-20(22,23)24)29-17(28-13)12-8-26-16-11(12)5-10(21)7-25-16/h5-8,14H,2-4,9H2,1H3,(H,25,26)(H,27,31)/t14-/m1/s1.
What are the key properties of methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 482.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 24884841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).