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

C36H44FN5O4 — CID 91972003

IUPACN-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)C[C@@H]4F)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C36H44FN5O4/c1-23(2)31-10-11-32(40-39-31)25-6-8-29(9-7-25)46-34-19-26(4-5-27(34)21-42-20-24(3)18-35(42)43)36(44)38-33-12-15-41(22-30(33)37)28-13-16-45-17-14-28/h4-11,19,23-24,28,30,33H,12-18,20-22H2,1-3H3,(H,38,44)/t24-,30-,33+/m0/s1
InChIKeyOCUJZNSQSAMOBQ-MYHCNICMSA-N
MW629.78 g/mol
LogP5.75
Rot. Bonds9

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

N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 91972003) has the molecular formula C36H44FN5O4 and a molecular weight of 629.78 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
PubChem CID91972003
Molecular FormulaC36H44FN5O4
Molecular Weight629.78 g/mol
Exact Mass629.34
IUPAC NameN-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)C[C@@H]4F)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C36H44FN5O4/c1-23(2)31-10-11-32(40-39-31)25-6-8-29(9-7-25)46-34-19-26(4-5-27(34)21-42-20-24(3)18-35(42)43)36(44)38-33-12-15-41(22-30(33)37)28-13-16-45-17-14-28/h4-11,19,23-24,28,30,33H,12-18,20-22H2,1-3H3,(H,38,44)/t24-,30-,33+/m0/s1
InChIKeyOCUJZNSQSAMOBQ-MYHCNICMSA-N
XLogP5.75
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The IUPAC name of N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 91972003) is N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.
What is the SMILES notation for N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The canonical SMILES for N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)C[C@@H]4F)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The InChIKey is OCUJZNSQSAMOBQ-MYHCNICMSA-N. The full InChI is InChI=1S/C36H44FN5O4/c1-23(2)31-10-11-32(40-39-31)25-6-8-29(9-7-25)46-34-19-26(4-5-27(34)21-42-20-24(3)18-35(42)43)36(44)38-33-12-15-41(22-30(33)37)28-13-16-45-17-14-28/h4-11,19,23-24,28,30,33H,12-18,20-22H2,1-3H3,(H,38,44)/t24-,30-,33+/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 629.78 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 91972003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).