4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C28H31FN6O3 — CID 166452226

IUPAC4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1cccc(F)c1-c1nccc2c1CN(c1cccc(N3C[C@@H](O)[C@H](N4CCN(C)CC4)C3)n1)C2=O
InChIInChI=1S/C28H31FN6O3/c1-32-11-13-33(14-12-32)21-16-34(17-22(21)36)24-7-4-8-25(31-24)35-15-19-18(28(35)37)9-10-30-27(19)26-20(29)5-3-6-23(26)38-2/h3-10,21-22,36H,11-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyWXIKAMUYWXYFTI-FGZHOGPDSA-N
MW518.59 g/mol
LogP2.25
Rot. Bonds5

About 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 166452226) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID166452226
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1cccc(F)c1-c1nccc2c1CN(c1cccc(N3C[C@@H](O)[C@H](N4CCN(C)CC4)C3)n1)C2=O
InChIInChI=1S/C28H31FN6O3/c1-32-11-13-33(14-12-32)21-16-34(17-22(21)36)24-7-4-8-25(31-24)35-15-19-18(28(35)37)9-10-30-27(19)26-20(29)5-3-6-23(26)38-2/h3-10,21-22,36H,11-17H2,1-2H3/t21-,22-/m1/s1
InChIKeyWXIKAMUYWXYFTI-FGZHOGPDSA-N
XLogP2.25
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 166452226) is 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is COc1cccc(F)c1-c1nccc2c1CN(c1cccc(N3C[C@@H](O)[C@H](N4CCN(C)CC4)C3)n1)C2=O.
What is the InChIKey of 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is WXIKAMUYWXYFTI-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-32-11-13-33(14-12-32)21-16-34(17-22(21)36)24-7-4-8-25(31-24)35-15-19-18(28(35)37)9-10-30-27(19)26-20(29)5-3-6-23(26)38-2/h3-10,21-22,36H,11-17H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 518.59 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methoxyphenyl)-2-[6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 166452226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).