1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione

C39H37FN2O4 — CID 123842690

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione
SMILESCN(Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)CCC3)n1
InChIInChI=1S/C39H37FN2O4/c1-42(24-31-6-2-3-11-32(31)36(45)19-17-34(43)29-14-12-25-7-4-9-27(25)22-29)38-21-16-33(40)39(41-38)37(46)20-18-35(44)30-15-13-26-8-5-10-28(26)23-30/h2-3,6,11-16,21-23H,4-5,7-10,17-20,24H2,1H3
InChIKeyNMQHXVVWLISLDX-UHFFFAOYSA-N
MW616.73 g/mol
LogP7.53
Rot. Bonds13

About 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione

1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione (PubChem CID 123842690) has the molecular formula C39H37FN2O4 and a molecular weight of 616.73 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione
PubChem CID123842690
Molecular FormulaC39H37FN2O4
Molecular Weight616.73 g/mol
Exact Mass616.27
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione
SMILESCN(Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)CCC3)n1
InChIInChI=1S/C39H37FN2O4/c1-42(24-31-6-2-3-11-32(31)36(45)19-17-34(43)29-14-12-25-7-4-9-27(25)22-29)38-21-16-33(40)39(41-38)37(46)20-18-35(44)30-15-13-26-8-5-10-28(26)23-30/h2-3,6,11-16,21-23H,4-5,7-10,17-20,24H2,1H3
InChIKeyNMQHXVVWLISLDX-UHFFFAOYSA-N
XLogP7.53
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

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
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-fluoro-2-methyl-3H-pyrrol-5-yl)butane-1,4-dione;1-(2,3-dihydro-1H-inden-5-yl)-4-[2-(methylaminomethyl)phenyl]butane-1,4-dione
CID 144689311
N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide
CID 55580795
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
1-[2-[[[5-fluoro-6-[4-oxo-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butanoyl]-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 123582143
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 31443449
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
N-[2-(2-fluorophenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 18114997
2,3-dihydro-1H-inden-5-yl-(2-fluorophenyl)methanone
CID 43338936
N-[(2-methylphenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9104253
2-(2-chloro-3-fluorophenyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 115797451
2-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 115815809

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione (CID 123842690) is 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione is CN(Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccc(F)c(C(=O)CCC(=O)c2ccc3c(c2)CCC3)n1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione?
The InChIKey is NMQHXVVWLISLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN2O4/c1-42(24-31-6-2-3-11-32(31)36(45)19-17-34(43)29-14-12-25-7-4-9-27(25)22-29)38-21-16-33(40)39(41-38)37(46)20-18-35(44)30-15-13-26-8-5-10-28(26)23-30/h2-3,6,11-16,21-23H,4-5,7-10,17-20,24H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione?
1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione has a molecular weight of 616.73 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-4-[2-[[[6-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]butane-1,4-dione is sourced from PubChem (CID 123842690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).