3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one

C26H33FN2O3 — CID 145315055

IUPAC3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one
SMILESCCC(C)(C)[C@@H](NC1=C(Nc2c(F)ccc(C(C)C)c2C(C)=O)CC1=O)c1ccc(C)o1
InChIInChI=1S/C26H33FN2O3/c1-8-26(6,7)25(21-12-9-15(4)32-21)29-24-19(13-20(24)31)28-23-18(27)11-10-17(14(2)3)22(23)16(5)30/h9-12,14,25,28-29H,8,13H2,1-7H3/t25-/m0/s1
InChIKeyPCDYQXLHYUOIQQ-VWLOTQADSA-N
MW440.56 g/mol
LogP6.42
Rot. Bonds9

About 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one

3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one (PubChem CID 145315055) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one
PubChem CID145315055
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one
SMILESCCC(C)(C)[C@@H](NC1=C(Nc2c(F)ccc(C(C)C)c2C(C)=O)CC1=O)c1ccc(C)o1
InChIInChI=1S/C26H33FN2O3/c1-8-26(6,7)25(21-12-9-15(4)32-21)29-24-19(13-20(24)31)28-23-18(27)11-10-17(14(2)3)22(23)16(5)30/h9-12,14,25,28-29H,8,13H2,1-7H3/t25-/m0/s1
InChIKeyPCDYQXLHYUOIQQ-VWLOTQADSA-N
XLogP6.42
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[(1S)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 129155000
3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856743
(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 159892855
3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 129137553
6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide
CID 142180733
3-hydroxy-4-[[2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 158807075
3-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 139303123
3-methyl-2-(5-methylfuran-2-yl)pentanoic acid
CID 112708912
2-[2-[4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-7-fluoro-3-oxo-1H-isoindol-2-yl]phenyl]acetic acid
CID 129155114
3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(5-fluoro-7-methyl-2,3-dihydro-1H-isoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 134531711
3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 129157757
N,2,2-trimethyl-1-(5-methylfuran-2-yl)butane-1,4-diamine
CID 116950035

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one?
The IUPAC name of 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one (CID 145315055) is 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one.
What is the SMILES notation for 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one?
The canonical SMILES for 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one is CCC(C)(C)[C@@H](NC1=C(Nc2c(F)ccc(C(C)C)c2C(C)=O)CC1=O)c1ccc(C)o1.
What is the InChIKey of 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one?
The InChIKey is PCDYQXLHYUOIQQ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-8-26(6,7)25(21-12-9-15(4)32-21)29-24-19(13-20(24)31)28-23-18(27)11-10-17(14(2)3)22(23)16(5)30/h9-12,14,25,28-29H,8,13H2,1-7H3/t25-/m0/s1.
What are the key properties of 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one?
3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one has a molecular weight of 440.56 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-6-fluoro-3-propan-2-ylanilino)-2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)butyl]amino]cyclobut-2-en-1-one is sourced from PubChem (CID 145315055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).