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

C27H22F4N4O3 — CID 159771762

IUPAC2-[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
SMILESO=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(CCc5ccc(F)cc5)nc4)c3)cc21
InChIInChI=1S/C25H21FN4O.C2HF3O2/c26-19-5-1-16(2-6-19)3-7-20-8-4-18(15-29-20)23-13-17(9-11-27-23)24-14-21-22(30-24)10-12-28-25(21)31;3-2(4,5)1(6)7/h1-2,4-6,8-9,11,13-15,30H,3,7,10,12H2,(H,28,31);(H,6,7)
InChIKeyNGEXPGNIBTXXPR-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.98
Rot. Bonds5

About 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

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 (PubChem CID 159771762) has the molecular formula C27H22F4N4O3 and a molecular weight of 526.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159771762
Molecular FormulaC27H22F4N4O3
Molecular Weight526.49 g/mol
Exact Mass526.16
IUPAC Name2-[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
SMILESO=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(CCc5ccc(F)cc5)nc4)c3)cc21
InChIInChI=1S/C25H21FN4O.C2HF3O2/c26-19-5-1-16(2-6-19)3-7-20-8-4-18(15-29-20)23-13-17(9-11-27-23)24-14-21-22(30-24)10-12-28-25(21)31;3-2(4,5)1(6)7/h1-2,4-6,8-9,11,13-15,30H,3,7,10,12H2,(H,28,31);(H,6,7)
InChIKeyNGEXPGNIBTXXPR-UHFFFAOYSA-N
XLogP4.98
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]benzoic acid
CID 16720315
2-[2-[5-(2-cyclopentylethyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158178093
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
2-(2-pyridin-4-yl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 16719968
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-[(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-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
CID 160564268
2-[2-[5-(2-methylpropyl)-3-pyridinyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetaldehyde)
CID 159607720
2-[2-(3,4-difluoro-5-phosphanylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 142917082
N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde
CID 160577860

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(CCc5ccc(F)cc5)nc4)c3)cc21.
What is the InChIKey of 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?
The InChIKey is NGEXPGNIBTXXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O.C2HF3O2/c26-19-5-1-16(2-6-19)3-7-20-8-4-18(15-29-20)23-13-17(9-11-27-23)24-14-21-22(30-24)10-12-28-25(21)31;3-2(4,5)1(6)7/h1-2,4-6,8-9,11,13-15,30H,3,7,10,12H2,(H,28,31);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 526.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159771762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).