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

C31H34F3N5O3 — CID 118454726

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

N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 118454726) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

Molecular Properties

• Compound Name: N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
• PubChem CID: 118454726
• Molecular Formula: C31H34F3N5O3
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.26
• IUPAC Name: N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
• SMILES: CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCNCC4(F)F)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
• InChI: InChI=1S/C31H34F3N5O3/c1-18(2)25-8-9-26(38-37-25)20-4-6-22(7-5-20)42-27-14-23(30(41)36-28-10-11-35-17-31(28,33)34)24(32)13-21(27)16-39-15-19(3)12-29(39)40/h4-9,13-14,18-19,28,35H,10-12,15-17H2,1-3H3,(H,36,41)/t19-,28+/m0/s1
• InChIKey: SDYWMAADHGJCBU-HMILPKGGSA-N
• XLogP: 5.29
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

The IUPAC name of N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 118454726) is N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-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 N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

The canonical SMILES for N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCNCC4(F)F)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1.

What is the InChIKey of N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

The InChIKey is SDYWMAADHGJCBU-HMILPKGGSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-18(2)25-8-9-26(38-37-25)20-4-6-22(7-5-20)42-27-14-23(30(41)36-28-10-11-35-17-31(28,33)34)24(32)13-21(27)16-39-15-19(3)12-29(39)40/h4-9,13-14,18-19,28,35H,10-12,15-17H2,1-3H3,(H,36,41)/t19-,28+/m0/s1.

What are the key properties of N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 581.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-3,3-difluoropiperidin-4-yl]-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 118454726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).