2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

C23H24F4N4O3 — CID 166299411

IUPAC2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESNC(Cc1cccc(F)c1)C(=O)N1CCCC(c2c[nH]c3ncccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN4O.C2HF3O2/c22-16-6-1-4-14(10-16)11-19(23)21(27)26-9-3-5-15(13-26)18-12-25-20-17(18)7-2-8-24-20;3-2(4,5)1(6)7/h1-2,4,6-8,10,12,15,19H,3,5,9,11,13,23H2,(H,24,25);(H,6,7)
InChIKeyYDPGIYTWCDNQQZ-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.61
Rot. Bonds4

About 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 166299411) has the molecular formula C23H24F4N4O3 and a molecular weight of 480.46 g/mol. Its IUPAC name is 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID166299411
Molecular FormulaC23H24F4N4O3
Molecular Weight480.46 g/mol
Exact Mass480.18
IUPAC Name2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESNC(Cc1cccc(F)c1)C(=O)N1CCCC(c2c[nH]c3ncccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23FN4O.C2HF3O2/c22-16-6-1-4-14(10-16)11-19(23)21(27)26-9-3-5-15(13-26)18-12-25-20-17(18)7-2-8-24-20;3-2(4,5)1(6)7/h1-2,4,6-8,10,12,15,19H,3,5,9,11,13,23H2,(H,24,25);(H,6,7)
InChIKeyYDPGIYTWCDNQQZ-UHFFFAOYSA-N
XLogP3.61
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 166299411) is 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is NC(Cc1cccc(F)c1)C(=O)N1CCCC(c2c[nH]c3ncccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is YDPGIYTWCDNQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O.C2HF3O2/c22-16-6-1-4-14(10-16)11-19(23)21(27)26-9-3-5-15(13-26)18-12-25-20-17(18)7-2-8-24-20;3-2(4,5)1(6)7/h1-2,4,6-8,10,12,15,19H,3,5,9,11,13,23H2,(H,24,25);(H,6,7).
What are the key properties of 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 480.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-fluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166299411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).