2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone

C33H34FN3O2 — CID 161372375

IUPAC2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
SMILESCC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5cccn5C)cc4F)cc3)cc2)CC1
InChIInChI=1S/C33H34FN3O2/c1-23-15-18-37(19-16-23)28-12-8-26(9-13-28)32(38)21-24-5-10-27(11-6-24)35-30-14-7-25(20-29(30)34)22-33(39)31-4-3-17-36(31)2/h3-14,17,20,23,35H,15-16,18-19,21-22H2,1-2H3
InChIKeyKSVVRJKIYMCQMU-UHFFFAOYSA-N
MW523.65 g/mol
LogP6.99
Rot. Bonds9

About 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone

2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone (PubChem CID 161372375) has the molecular formula C33H34FN3O2 and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
PubChem CID161372375
Molecular FormulaC33H34FN3O2
Molecular Weight523.65 g/mol
Exact Mass523.26
IUPAC Name2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
SMILESCC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5cccn5C)cc4F)cc3)cc2)CC1
InChIInChI=1S/C33H34FN3O2/c1-23-15-18-37(19-16-23)28-12-8-26(9-13-28)32(38)21-24-5-10-27(11-6-24)35-30-14-7-25(20-29(30)34)22-33(39)31-4-3-17-36(31)2/h3-14,17,20,23,35H,15-16,18-19,21-22H2,1-2H3
InChIKeyKSVVRJKIYMCQMU-UHFFFAOYSA-N
XLogP6.99
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?
The IUPAC name of 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone (CID 161372375) is 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?
The canonical SMILES for 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone is CC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5cccn5C)cc4F)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?
The InChIKey is KSVVRJKIYMCQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O2/c1-23-15-18-37(19-16-23)28-12-8-26(9-13-28)32(38)21-24-5-10-27(11-6-24)35-30-14-7-25(20-29(30)34)22-33(39)31-4-3-17-36(31)2/h3-14,17,20,23,35H,15-16,18-19,21-22H2,1-2H3.
What are the key properties of 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?
2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 523.65 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 161372375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).