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

C31H34F3N5O3 — CID 118454727

IUPAC3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC1CC(=O)N(Cc2c(Oc3ccc(-c4ccc(C(C)C)nn4)cc3)cc(C(N)=O)c(F)c2C2CCNCC2(F)F)C1
InChIInChI=1S/C31H34F3N5O3/c1-17(2)24-8-9-25(38-37-24)19-4-6-20(7-5-19)42-26-13-21(30(35)41)29(32)28(23-10-11-36-16-31(23,33)34)22(26)15-39-14-18(3)12-27(39)40/h4-9,13,17-18,23,36H,10-12,14-16H2,1-3H3,(H2,35,41)
InChIKeyIHNITFVWLLGLTO-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.38
Rot. Bonds8

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

3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 118454727) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is 3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

Molecular Properties

Compound Name3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
PubChem CID118454727
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC Name3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC1CC(=O)N(Cc2c(Oc3ccc(-c4ccc(C(C)C)nn4)cc3)cc(C(N)=O)c(F)c2C2CCNCC2(F)F)C1
InChIInChI=1S/C31H34F3N5O3/c1-17(2)24-8-9-25(38-37-24)19-4-6-20(7-5-19)42-26-13-21(30(35)41)29(32)28(23-10-11-36-16-31(23,33)34)22(26)15-39-14-18(3)12-27(39)40/h4-9,13,17-18,23,36H,10-12,14-16H2,1-3H3,(H2,35,41)
InChIKeyIHNITFVWLLGLTO-UHFFFAOYSA-N
XLogP5.38
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The IUPAC name of 3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 118454727) is 3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.
What is the SMILES notation for 3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The canonical SMILES for 3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is CC1CC(=O)N(Cc2c(Oc3ccc(-c4ccc(C(C)C)nn4)cc3)cc(C(N)=O)c(F)c2C2CCNCC2(F)F)C1.
What is the InChIKey of 3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The InChIKey is IHNITFVWLLGLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-17(2)24-8-9-25(38-37-24)19-4-6-20(7-5-19)42-26-13-21(30(35)41)29(32)28(23-10-11-36-16-31(23,33)34)22(26)15-39-14-18(3)12-27(39)40/h4-9,13,17-18,23,36H,10-12,14-16H2,1-3H3,(H2,35,41).
What are the key properties of 3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(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 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropiperidin-4-yl)-2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 118454727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).