(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C20H20ClF3N6O2 — CID 59422327

IUPAC(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C20H20ClF3N6O2/c1-2-19(32)6-14(18(31)28-9-20(22,23)24)30(10-19)15-3-4-25-17(29-15)13-8-27-16-12(13)5-11(21)7-26-16/h3-5,7-8,14,32H,2,6,9-10H2,1H3,(H,26,27)(H,28,31)/t14-,19-/m1/s1
InChIKeyWPQZEFVHIRCYNQ-AUUYWEPGSA-N
MW468.87 g/mol
LogP3.07
Rot. Bonds5

About (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422327) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422327
Molecular FormulaC20H20ClF3N6O2
Molecular Weight468.87 g/mol
Exact Mass468.13
IUPAC Name(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C20H20ClF3N6O2/c1-2-19(32)6-14(18(31)28-9-20(22,23)24)30(10-19)15-3-4-25-17(29-15)13-8-27-16-12(13)5-11(21)7-26-16/h3-5,7-8,14,32H,2,6,9-10H2,1H3,(H,26,27)(H,28,31)/t14-,19-/m1/s1
InChIKeyWPQZEFVHIRCYNQ-AUUYWEPGSA-N
XLogP3.07
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422360
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 163470217
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59422223
propyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59422340
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59422315
(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422212
butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59422124
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422280
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
CID 158086245
prop-2-enyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 24885887
3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59422160
(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 159188755

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422327) is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.
What is the InChIKey of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is WPQZEFVHIRCYNQ-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c1-2-19(32)6-14(18(31)28-9-20(22,23)24)30(10-19)15-3-4-25-17(29-15)13-8-27-16-12(13)5-11(21)7-26-16/h3-5,7-8,14,32H,2,6,9-10H2,1H3,(H,26,27)(H,28,31)/t14-,19-/m1/s1.
What are the key properties of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 468.87 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).