1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione

C29H25FN2O5S — CID 123532304

IUPAC1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione
SMILESCN(Cc1ccccc1C(=O)CCC(=O)c1ccco1)c1ccc(F)c(C(=O)CCC(=O)c2cccs2)n1
InChIInChI=1S/C29H25FN2O5S/c1-32(18-19-6-2-3-7-20(19)22(33)11-12-23(34)26-8-4-16-37-26)28-15-10-21(30)29(31-28)25(36)14-13-24(35)27-9-5-17-38-27/h2-10,15-17H,11-14,18H2,1H3
InChIKeyIVIIQNREMAOEJR-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.20
Rot. Bonds13

About 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione

1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione (PubChem CID 123532304) has the molecular formula C29H25FN2O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione
PubChem CID123532304
Molecular FormulaC29H25FN2O5S
Molecular Weight532.59 g/mol
Exact Mass532.15
IUPAC Name1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione
SMILESCN(Cc1ccccc1C(=O)CCC(=O)c1ccco1)c1ccc(F)c(C(=O)CCC(=O)c2cccs2)n1
InChIInChI=1S/C29H25FN2O5S/c1-32(18-19-6-2-3-7-20(19)22(33)11-12-23(34)26-8-4-16-37-26)28-15-10-21(30)29(31-28)25(36)14-13-24(35)27-9-5-17-38-27/h2-10,15-17H,11-14,18H2,1H3
InChIKeyIVIIQNREMAOEJR-UHFFFAOYSA-N
XLogP6.20
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[2-[[[6-[4-(1-Benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
CID 123208206
N-{3-[(4-Fluorophenyl)[(6-methylpyridin-2-YL)amino]methyl]-5-methylthiophen-2-YL}furan-2-carboxamide
CID 46740531
N-{3-[(3-Fluorophenyl)[(6-methylpyridin-2-YL)amino]methyl]-5-methylthiophen-2-YL}furan-2-carboxamide
CID 46740534
N-{3-[(2-Fluorophenyl)[(6-methylpyridin-2-YL)amino]methyl]-5-methylthiophen-2-YL}furan-2-carboxamide
CID 46740537
N-{5-Ethyl-3-[(4-fluorophenyl)[(6-methylpyridin-2-YL)amino]methyl]thiophen-2-YL}furan-2-carboxamide
CID 46740825
N-{5-Ethyl-3-[(3-fluorophenyl)[(6-methylpyridin-2-YL)amino]methyl]thiophen-2-YL}furan-2-carboxamide
CID 46740828
N-{5-Ethyl-3-[(2-fluorophenyl)[(6-methylpyridin-2-YL)amino]methyl]thiophen-2-YL}furan-2-carboxamide
CID 46740831
N-[3-[(S)-(4-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93479835
N-[3-[(R)-(4-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93479836
N-[3-[(S)-(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93479841
N-[3-[(R)-(3-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93479842
N-[3-[(S)-(2-fluorophenyl)-[(6-methyl-2-pyridinyl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93479847

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione?
The IUPAC name of 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione (CID 123532304) is 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione is CN(Cc1ccccc1C(=O)CCC(=O)c1ccco1)c1ccc(F)c(C(=O)CCC(=O)c2cccs2)n1.
What is the InChIKey of 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione?
The InChIKey is IVIIQNREMAOEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O5S/c1-32(18-19-6-2-3-7-20(19)22(33)11-12-23(34)26-8-4-16-37-26)28-15-10-21(30)29(31-28)25(36)14-13-24(35)27-9-5-17-38-27/h2-10,15-17H,11-14,18H2,1H3.
What are the key properties of 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione?
1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione has a molecular weight of 532.59 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[5-fluoro-6-(4-oxo-4-thiophen-2-ylbutanoyl)-2-pyridinyl]-methylamino]methyl]phenyl]-4-(furan-2-yl)butane-1,4-dione is sourced from PubChem (CID 123532304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).