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

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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).