(2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide

C20H19F3N6O — CID 58897035

IUPAC(2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@H](C(=O)NCC(F)(F)F)n1ccc2cnc(-c3ccnc4[nH]ccc34)nc21
InChIInChI=1S/C20H19F3N6O/c1-11(2)15(19(30)27-10-20(21,22)23)29-8-5-12-9-26-17(28-18(12)29)14-4-7-25-16-13(14)3-6-24-16/h3-9,11,15H,10H2,1-2H3,(H,24,25)(H,27,30)/t15-/m1/s1
InChIKeySODXDAYUYBDEER-OAHLLOKOSA-N
MW416.41 g/mol
LogP3.85
Rot. Bonds5

About (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide

(2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 58897035) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID58897035
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name(2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@H](C(=O)NCC(F)(F)F)n1ccc2cnc(-c3ccnc4[nH]ccc34)nc21
InChIInChI=1S/C20H19F3N6O/c1-11(2)15(19(30)27-10-20(21,22)23)29-8-5-12-9-26-17(28-18(12)29)14-4-7-25-16-13(14)3-6-24-16/h3-9,11,15H,10H2,1-2H3,(H,24,25)(H,27,30)/t15-/m1/s1
InChIKeySODXDAYUYBDEER-OAHLLOKOSA-N
XLogP3.85
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide (CID 58897035) is (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@H](C(=O)NCC(F)(F)F)n1ccc2cnc(-c3ccnc4[nH]ccc34)nc21.
What is the InChIKey of (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is SODXDAYUYBDEER-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-11(2)15(19(30)27-10-20(21,22)23)29-8-5-12-9-26-17(28-18(12)29)14-4-7-25-16-13(14)3-6-24-16/h3-9,11,15H,10H2,1-2H3,(H,24,25)(H,27,30)/t15-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 416.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 58897035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).