(2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

C22H27F3N6O — CID 170192033

IUPAC(2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC[C@@](C)(Nc1ccnc(-c2cn(C(C)(C)C)c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H27F3N6O/c1-6-21(5,19(32)28-13-22(23,24)25)30-16-9-11-26-17(29-16)15-12-31(20(2,3)4)18-14(15)8-7-10-27-18/h7-12H,6,13H2,1-5H3,(H,28,32)(H,26,29,30)/t21-/m1/s1
InChIKeyAXAHBYLJCGKLNT-OAQYLSRUSA-N
MW448.49 g/mol
LogP4.51
Rot. Bonds6

About (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

(2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 170192033) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID170192033
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name(2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC[C@@](C)(Nc1ccnc(-c2cn(C(C)(C)C)c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H27F3N6O/c1-6-21(5,19(32)28-13-22(23,24)25)30-16-9-11-26-17(29-16)15-12-31(20(2,3)4)18-14(15)8-7-10-27-18/h7-12H,6,13H2,1-5H3,(H,28,32)(H,26,29,30)/t21-/m1/s1
InChIKeyAXAHBYLJCGKLNT-OAQYLSRUSA-N
XLogP4.51
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 170192033) is (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC[C@@](C)(Nc1ccnc(-c2cn(C(C)(C)C)c3ncccc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is AXAHBYLJCGKLNT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-6-21(5,19(32)28-13-22(23,24)25)30-16-9-11-26-17(29-16)15-12-31(20(2,3)4)18-14(15)8-7-10-27-18/h7-12H,6,13H2,1-5H3,(H,28,32)(H,26,29,30)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 448.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 170192033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).