2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

C39H49FN6O4 — CID 123335513

IUPAC2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc(-c3ccc(N4CCN(C)CC4)nc3)cc2)C1
InChIInChI=1S/C39H49FN6O4/c1-27-21-38(47)46(25-27)26-30-22-35(40)34(39(48)42-31-9-13-44(14-10-31)32-11-19-49-20-12-32)23-36(30)50-33-6-3-28(4-7-33)29-5-8-37(41-24-29)45-17-15-43(2)16-18-45/h3-8,22-24,27,31-32H,9-21,25-26H2,1-2H3,(H,42,48)
InChIKeyZURIRBFDPKBXQF-UHFFFAOYSA-N
MW684.86 g/mol
LogP5.17
Rot. Bonds9

About 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (PubChem CID 123335513) has the molecular formula C39H49FN6O4 and a molecular weight of 684.86 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
PubChem CID123335513
Molecular FormulaC39H49FN6O4
Molecular Weight684.86 g/mol
Exact Mass684.38
IUPAC Name2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc(-c3ccc(N4CCN(C)CC4)nc3)cc2)C1
InChIInChI=1S/C39H49FN6O4/c1-27-21-38(47)46(25-27)26-30-22-35(40)34(39(48)42-31-9-13-44(14-10-31)32-11-19-49-20-12-32)23-36(30)50-33-6-3-28(4-7-33)29-5-8-37(41-24-29)45-17-15-43(2)16-18-45/h3-8,22-24,27,31-32H,9-21,25-26H2,1-2H3,(H,42,48)
InChIKeyZURIRBFDPKBXQF-UHFFFAOYSA-N
XLogP5.17
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyridin-4-yl)pyridin-2-yloxy)benzamide
CID 16108992
3-[3-oxo-7-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334013
5-[(4-Fluoranyl-3-Phenoxy-Phenyl)methylamino]-~{n}-Methyl-6-[(1-Pyridin-2-Ylpiperidin-4-Yl)amino]pyridine-3-Carboxamide
CID 122391194
N-Benzyl-6-[(3-Endo)-3-{[(3-Methoxy-2-Methylphenyl)carbonyl]amino}-8-Azabicyclo[3.2.1]oct-8-Yl]pyridine-3-Carboxamide
CID 60147025
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(4-methoxyphenyl)-4H-chromen-4-one
CID 16043291
5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
CID 122182043
3-[7-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156014087
2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 156016966
6-amino-N-(1-((2,6-diethoxy-4''-fluorobiphenyl-4-yl)methyl)piperidin-4-yl)nicotinamide
CID 49862929
N-(1-((2,6-diethoxybiphenyl-4-yl)methyl)piperidin-4-yl)-6-(methylamino)nicotinamide
CID 49862931
N-(1-((2,6-diethoxy-4''-fluorobiphenyl-4-yl)methyl)piperidin-4-yl)-6-(methylamino)nicotinamide
CID 49862961
6-amino-N-(1-((2-(benzyloxy)-6-ethoxy-4''-fluorobiphenyl-4-yl)methyl)piperidin-4-yl)nicotinamide
CID 49862962

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
The IUPAC name of 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (CID 123335513) is 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is CC1CC(=O)N(Cc2cc(F)c(C(=O)NC3CCN(C4CCOCC4)CC3)cc2Oc2ccc(-c3ccc(N4CCN(C)CC4)nc3)cc2)C1.
What is the InChIKey of 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
The InChIKey is ZURIRBFDPKBXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49FN6O4/c1-27-21-38(47)46(25-27)26-30-22-35(40)34(39(48)42-31-9-13-44(14-10-31)32-11-19-49-20-12-32)23-36(30)50-33-6-3-28(4-7-33)29-5-8-37(41-24-29)45-17-15-43(2)16-18-45/h3-8,22-24,27,31-32H,9-21,25-26H2,1-2H3,(H,42,48).
What are the key properties of 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide has a molecular weight of 684.86 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 123335513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).