2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)

C24H20F6N4O6 — CID 87959696

IUPAC2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESNCC(=O)c1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2.2C2HF3O2/c21-11-19(25)14-3-1-2-12(8-14)17-9-13(4-6-22-17)18-10-15-16(24-18)5-7-23-20(15)26;2*3-2(4,5)1(6)7/h1-4,6,8-10,24H,5,7,11,21H2,(H,23,26);2*(H,6,7)
InChIKeyLLWQFMYRVYXMJY-UHFFFAOYSA-N
MW574.43 g/mol
LogP3.44
Rot. Bonds4

About 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)

2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87959696) has the molecular formula C24H20F6N4O6 and a molecular weight of 574.43 g/mol. Its IUPAC name is 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID87959696
Molecular FormulaC24H20F6N4O6
Molecular Weight574.43 g/mol
Exact Mass574.13
IUPAC Name2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESNCC(=O)c1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2.2C2HF3O2/c21-11-19(25)14-3-1-2-12(8-14)17-9-13(4-6-22-17)18-10-15-16(24-18)5-7-23-20(15)26;2*3-2(4,5)1(6)7/h1-4,6,8-10,24H,5,7,11,21H2,(H,23,26);2*(H,6,7)
InChIKeyLLWQFMYRVYXMJY-UHFFFAOYSA-N
XLogP3.44
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.43
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 87959696) is 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) is NCC(=O)c1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LLWQFMYRVYXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.2C2HF3O2/c21-11-19(25)14-3-1-2-12(8-14)17-9-13(4-6-22-17)18-10-15-16(24-18)5-7-23-20(15)26;2*3-2(4,5)1(6)7/h1-4,6,8-10,24H,5,7,11,21H2,(H,23,26);2*(H,6,7).
What are the key properties of 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)?
2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87959696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).