N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C36H42F3N5O3 — CID 144948021

IUPACN-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILES[H]/N=C(/C=C\C(=N\[H])C(C)C)c1ccc(Oc2cc(C(=O)NC3CC4(C3)CN(CC3CC(F)(F)C3)C4)c(F)cc2CN2CCCC2=O)cc1
InChIInChI=1S/C36H42F3N5O3/c1-22(2)30(40)9-10-31(41)24-5-7-27(8-6-24)47-32-13-28(29(37)12-25(32)19-44-11-3-4-33(44)45)34(46)42-26-16-35(17-26)20-43(21-35)18-23-14-36(38,39)15-23/h5-10,12-13,22-23,26,40-41H,3-4,11,14-21H2,1-2H3,(H,42,46)/b10-9-,40-30-,41-31-
InChIKeyQAVCQMNXEKOEBR-CMNDWEBMSA-N
MW649.76 g/mol
LogP6.58
Rot. Bonds12

About N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 144948021) has the molecular formula C36H42F3N5O3 and a molecular weight of 649.76 g/mol. Its IUPAC name is N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID144948021
Molecular FormulaC36H42F3N5O3
Molecular Weight649.76 g/mol
Exact Mass649.32
IUPAC NameN-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILES[H]/N=C(/C=C\C(=N\[H])C(C)C)c1ccc(Oc2cc(C(=O)NC3CC4(C3)CN(CC3CC(F)(F)C3)C4)c(F)cc2CN2CCCC2=O)cc1
InChIInChI=1S/C36H42F3N5O3/c1-22(2)30(40)9-10-31(41)24-5-7-27(8-6-24)47-32-13-28(29(37)12-25(32)19-44-11-3-4-33(44)45)34(46)42-26-16-35(17-26)20-43(21-35)18-23-14-36(38,39)15-23/h5-10,12-13,22-23,26,40-41H,3-4,11,14-21H2,1-2H3,(H,42,46)/b10-9-,40-30-,41-31-
InChIKeyQAVCQMNXEKOEBR-CMNDWEBMSA-N
XLogP6.58
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]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-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 144948021) is N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is [H]/N=C(/C=C\C(=N\[H])C(C)C)c1ccc(Oc2cc(C(=O)NC3CC4(C3)CN(CC3CC(F)(F)C3)C4)c(F)cc2CN2CCCC2=O)cc1.
What is the InChIKey of N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is QAVCQMNXEKOEBR-CMNDWEBMSA-N. The full InChI is InChI=1S/C36H42F3N5O3/c1-22(2)30(40)9-10-31(41)24-5-7-27(8-6-24)47-32-13-28(29(37)12-25(32)19-44-11-3-4-33(44)45)34(46)42-26-16-35(17-26)20-43(21-35)18-23-14-36(38,39)15-23/h5-10,12-13,22-23,26,40-41H,3-4,11,14-21H2,1-2H3,(H,42,46)/b10-9-,40-30-,41-31-.
What are the key properties of N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 649.76 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,3-difluorocyclobutyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 144948021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).