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

C19H18ClF3N6O2 — CID 59422238

IUPAC(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C19H18ClF3N6O2/c1-18(31)5-13(17(30)27-8-19(21,22)23)29(9-18)14-2-3-24-16(28-14)12-7-26-15-11(12)4-10(20)6-25-15/h2-4,6-7,13,31H,5,8-9H2,1H3,(H,25,26)(H,27,30)/t13-,18-/m1/s1
InChIKeyCIRYBXNZOQCMEM-FZKQIMNGSA-N
MW454.84 g/mol
LogP2.68
Rot. Bonds4

About (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-4-methyl-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-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422238) has the molecular formula C19H18ClF3N6O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-4-methyl-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-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422238
Molecular FormulaC19H18ClF3N6O2
Molecular Weight454.84 g/mol
Exact Mass454.11
IUPAC Name(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C19H18ClF3N6O2/c1-18(31)5-13(17(30)27-8-19(21,22)23)29(9-18)14-2-3-24-16(28-14)12-7-26-15-11(12)4-10(20)6-25-15/h2-4,6-7,13,31H,5,8-9H2,1H3,(H,25,26)(H,27,30)/t13-,18-/m1/s1
InChIKeyCIRYBXNZOQCMEM-FZKQIMNGSA-N
XLogP2.68
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 52.68
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-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide with MolForge

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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-hydroxy-4-methyl-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-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422238) is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-4-methyl-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-hydroxy-4-methyl-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-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is C[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-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is CIRYBXNZOQCMEM-FZKQIMNGSA-N. The full InChI is InChI=1S/C19H18ClF3N6O2/c1-18(31)5-13(17(30)27-8-19(21,22)23)29(9-18)14-2-3-24-16(28-14)12-7-26-15-11(12)4-10(20)6-25-15/h2-4,6-7,13,31H,5,8-9H2,1H3,(H,25,26)(H,27,30)/t13-,18-/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-hydroxy-4-methyl-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-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 454.84 g/mol, XLogP of 2.68, 4 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-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).