2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide

C35H44FN5O4 — CID 118465303

IUPAC2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Oc3ccc(-c4ccc(C(C)C)nn4)cc3)c(CN3C[C@@H](C)CC3=O)cc2F)CC1
InChIInChI=1S/C35H44FN5O4/c1-23(2)31-10-11-32(39-38-31)25-6-8-28(9-7-25)45-33-20-29(30(36)19-26(33)22-41-21-24(3)18-34(41)42)35(43)37-27-12-15-40(16-13-27)14-5-17-44-4/h6-11,19-20,23-24,27H,5,12-18,21-22H2,1-4H3,(H,37,43)/t24-/m0/s1
InChIKeyCAYKXZNGIUDIHS-DEOSSOPVSA-N
MW617.77 g/mol
LogP5.80
Rot. Bonds12

About 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide

2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 118465303) has the molecular formula C35H44FN5O4 and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
PubChem CID118465303
Molecular FormulaC35H44FN5O4
Molecular Weight617.77 g/mol
Exact Mass617.34
IUPAC Name2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCOCCCN1CCC(NC(=O)c2cc(Oc3ccc(-c4ccc(C(C)C)nn4)cc3)c(CN3C[C@@H](C)CC3=O)cc2F)CC1
InChIInChI=1S/C35H44FN5O4/c1-23(2)31-10-11-32(39-38-31)25-6-8-28(9-7-25)45-33-20-29(30(36)19-26(33)22-41-21-24(3)18-34(41)42)35(43)37-27-12-15-40(16-13-27)14-5-17-44-4/h6-11,19-20,23-24,27H,5,12-18,21-22H2,1-4H3,(H,37,43)/t24-/m0/s1
InChIKeyCAYKXZNGIUDIHS-DEOSSOPVSA-N
XLogP5.80
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The IUPAC name of 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 118465303) is 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The canonical SMILES for 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is COCCCN1CCC(NC(=O)c2cc(Oc3ccc(-c4ccc(C(C)C)nn4)cc3)c(CN3C[C@@H](C)CC3=O)cc2F)CC1.
What is the InChIKey of 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The InChIKey is CAYKXZNGIUDIHS-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H44FN5O4/c1-23(2)31-10-11-32(39-38-31)25-6-8-28(9-7-25)45-33-20-29(30(36)19-26(33)22-41-21-24(3)18-34(41)42)35(43)37-27-12-15-40(16-13-27)14-5-17-44-4/h6-11,19-20,23-24,27H,5,12-18,21-22H2,1-4H3,(H,37,43)/t24-/m0/s1.
What are the key properties of 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 617.77 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(3-methoxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 118465303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).