3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C20H20F3N5O3 — CID 89495348

IUPAC3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)C(Nc1cncc(-c2c[nH]c3ncc(C(=O)O)cc23)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H20F3N5O3/c1-10(2)16(18(29)27-9-20(21,22)23)28-13-3-11(5-24-7-13)15-8-26-17-14(15)4-12(6-25-17)19(30)31/h3-8,10,16,28H,9H2,1-2H3,(H,25,26)(H,27,29)(H,30,31)
InChIKeyKPOYUWQQYDHBPB-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.44
Rot. Bonds7

About 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 89495348) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID89495348
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)C(Nc1cncc(-c2c[nH]c3ncc(C(=O)O)cc23)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H20F3N5O3/c1-10(2)16(18(29)27-9-20(21,22)23)28-13-3-11(5-24-7-13)15-8-26-17-14(15)4-12(6-25-17)19(30)31/h3-8,10,16,28H,9H2,1-2H3,(H,25,26)(H,27,29)(H,30,31)
InChIKeyKPOYUWQQYDHBPB-UHFFFAOYSA-N
XLogP3.44
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 89495348) is 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(C)C(Nc1cncc(-c2c[nH]c3ncc(C(=O)O)cc23)c1)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is KPOYUWQQYDHBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-10(2)16(18(29)27-9-20(21,22)23)28-13-3-11(5-24-7-13)15-8-26-17-14(15)4-12(6-25-17)19(30)31/h3-8,10,16,28H,9H2,1-2H3,(H,25,26)(H,27,29)(H,30,31).
What are the key properties of 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 435.41 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 89495348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).