2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid

C21H18F3N5O3 — CID 159360603

IUPAC2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESN/N=C(/c1ccccc1)c1cc(-c2cc3c([nH]2)CCNC3=O)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O.C2HF3O2/c20-24-18(12-4-2-1-3-5-12)17-10-13(6-8-21-17)16-11-14-15(23-16)7-9-22-19(14)25;3-2(4,5)1(6)7/h1-6,8,10-11,23H,7,9,20H2,(H,22,25);(H,6,7)/b24-18-;
InChIKeyLIMIUBVJSYMIBQ-XWASNXTISA-N
MW445.40 g/mol
LogP2.71
Rot. Bonds3

About 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid

2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 159360603) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
PubChem CID159360603
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESN/N=C(/c1ccccc1)c1cc(-c2cc3c([nH]2)CCNC3=O)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O.C2HF3O2/c20-24-18(12-4-2-1-3-5-12)17-10-13(6-8-21-17)16-11-14-15(23-16)7-9-22-19(14)25;3-2(4,5)1(6)7/h1-6,8,10-11,23H,7,9,20H2,(H,22,25);(H,6,7)/b24-18-;
InChIKeyLIMIUBVJSYMIBQ-XWASNXTISA-N
XLogP2.71
TPSA133.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90691473
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
2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 159965383
2-[2-(3,5-difluoro-4-hydroxyphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 161492989
4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]benzoic acid
CID 16720315
2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one
CID 91031351
2-[2-[6-[2-(4-fluorophenyl)ethyl]-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 159771762
2-[2-[2-(2-chlorophenyl)-1-fluoroethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72653116
2-(2-pyridin-4-yl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 16719968
2-[2-[2-(2-fluorophenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72653061
2-[2-[2-[2-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72652967
2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 87958665

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid (CID 159360603) is 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid is N/N=C(/c1ccccc1)c1cc(-c2cc3c([nH]2)CCNC3=O)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is LIMIUBVJSYMIBQ-XWASNXTISA-N. The full InChI is InChI=1S/C19H17N5O.C2HF3O2/c20-24-18(12-4-2-1-3-5-12)17-10-13(6-8-21-17)16-11-14-15(23-16)7-9-22-19(14)25;3-2(4,5)1(6)7/h1-6,8,10-11,23H,7,9,20H2,(H,22,25);(H,6,7)/b24-18-;.
What are the key properties of 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 445.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159360603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).