(2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide

C22H26F3N5O2 — CID 89488291

IUPAC(2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)Oc1cnc2[nH]cc(-c3cncc([C@](N)(C(=O)NCC(F)(F)F)C(C)C)c3)c2c1
InChIInChI=1S/C22H26F3N5O2/c1-12(2)22(26,20(31)30-11-21(23,24)25)15-5-14(7-27-8-15)18-10-29-19-17(18)6-16(9-28-19)32-13(3)4/h5-10,12-13H,11,26H2,1-4H3,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyUZFMNLMEFOKKLL-QFIPXVFZSA-N
MW449.48 g/mol
LogP3.90
Rot. Bonds7

About (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 89488291) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID89488291
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name(2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)Oc1cnc2[nH]cc(-c3cncc([C@](N)(C(=O)NCC(F)(F)F)C(C)C)c3)c2c1
InChIInChI=1S/C22H26F3N5O2/c1-12(2)22(26,20(31)30-11-21(23,24)25)15-5-14(7-27-8-15)18-10-29-19-17(18)6-16(9-28-19)32-13(3)4/h5-10,12-13H,11,26H2,1-4H3,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyUZFMNLMEFOKKLL-QFIPXVFZSA-N
XLogP3.90
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide (CID 89488291) is (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)Oc1cnc2[nH]cc(-c3cncc([C@](N)(C(=O)NCC(F)(F)F)C(C)C)c3)c2c1.
What is the InChIKey of (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is UZFMNLMEFOKKLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-12(2)22(26,20(31)30-11-21(23,24)25)15-5-14(7-27-8-15)18-10-29-19-17(18)6-16(9-28-19)32-13(3)4/h5-10,12-13H,11,26H2,1-4H3,(H,28,29)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 449.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-2-[5-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 89488291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).