3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

C29H36F2N4O4 — CID 156906033

IUPAC3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCC1CC(Cc2ccc(C(=O)N[C@H](C)C(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)O)cc2F)C(=O)NN1
InChIInChI=1S/C29H36F2N4O4/c1-16-12-21(27(37)34-33-16)13-18-8-9-20(15-23(18)31)26(36)32-17(2)28(38)35-24(10-11-25(35)29(3,4)39)19-6-5-7-22(30)14-19/h5-9,14-17,21,24-25,33,39H,10-13H2,1-4H3,(H,32,36)(H,34,37)/t16?,17-,21?,24+,25-/m1/s1
InChIKeyMUWNESBCSTZFRC-GIDLUHSQSA-N
MW542.63 g/mol
LogP3.16
Rot. Bonds7

About 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906033) has the molecular formula C29H36F2N4O4 and a molecular weight of 542.63 g/mol. Its IUPAC name is 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906033
Molecular FormulaC29H36F2N4O4
Molecular Weight542.63 g/mol
Exact Mass542.27
IUPAC Name3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCC1CC(Cc2ccc(C(=O)N[C@H](C)C(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)O)cc2F)C(=O)NN1
InChIInChI=1S/C29H36F2N4O4/c1-16-12-21(27(37)34-33-16)13-18-8-9-20(15-23(18)31)26(36)32-17(2)28(38)35-24(10-11-25(35)29(3,4)39)19-6-5-7-22(30)14-19/h5-9,14-17,21,24-25,33,39H,10-13H2,1-4H3,(H,32,36)(H,34,37)/t16?,17-,21?,24+,25-/m1/s1
InChIKeyMUWNESBCSTZFRC-GIDLUHSQSA-N
XLogP3.16
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-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 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906033) is 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is CC1CC(Cc2ccc(C(=O)N[C@H](C)C(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)O)cc2F)C(=O)NN1.
What is the InChIKey of 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is MUWNESBCSTZFRC-GIDLUHSQSA-N. The full InChI is InChI=1S/C29H36F2N4O4/c1-16-12-21(27(37)34-33-16)13-18-8-9-20(15-23(18)31)26(36)32-17(2)28(38)35-24(10-11-25(35)29(3,4)39)19-6-5-7-22(30)14-19/h5-9,14-17,21,24-25,33,39H,10-13H2,1-4H3,(H,32,36)(H,34,37)/t16?,17-,21?,24+,25-/m1/s1.
What are the key properties of 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 542.63 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2R)-1-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).