2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C23H25ClF3N7O3 — CID 59422201

IUPAC2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C23H25ClF3N7O3/c1-13(2)11-37-22(36)33-5-6-34(17(10-33)21(35)31-12-23(25,26)27)18-3-4-28-20(32-18)16-9-30-19-15(16)7-14(24)8-29-19/h3-4,7-9,13,17H,5-6,10-12H2,1-2H3,(H,29,30)(H,31,35)/t17-/m1/s1
InChIKeyXYUUOBHMIBMMHV-QGZVFWFLSA-N
MW539.95 g/mol
LogP3.63
Rot. Bonds6

About 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 59422201) has the molecular formula C23H25ClF3N7O3 and a molecular weight of 539.95 g/mol. Its IUPAC name is 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID59422201
Molecular FormulaC23H25ClF3N7O3
Molecular Weight539.95 g/mol
Exact Mass539.17
IUPAC Name2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C23H25ClF3N7O3/c1-13(2)11-37-22(36)33-5-6-34(17(10-33)21(35)31-12-23(25,26)27)18-3-4-28-20(32-18)16-9-30-19-15(16)7-14(24)8-29-19/h3-4,7-9,13,17H,5-6,10-12H2,1-2H3,(H,29,30)(H,31,35)/t17-/m1/s1
InChIKeyXYUUOBHMIBMMHV-QGZVFWFLSA-N
XLogP3.63
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.95
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl (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 59422201) is 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is XYUUOBHMIBMMHV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25ClF3N7O3/c1-13(2)11-37-22(36)33-5-6-34(17(10-33)21(35)31-12-23(25,26)27)18-3-4-28-20(32-18)16-9-30-19-15(16)7-14(24)8-29-19/h3-4,7-9,13,17H,5-6,10-12H2,1-2H3,(H,29,30)(H,31,35)/t17-/m1/s1.
What are the key properties of 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 539.95 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 59422201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).