4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide

C24H32FN5O2 — CID 165405130

IUPAC4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2CC2)cn1
InChIInChI=1S/C24H32FN5O2/c1-14-17(7-8-20(23(14)25)24(26)32)9-19(30(3)4)13-29-22(31)10-21(16-5-6-16)18-11-27-15(2)28-12-18/h7-8,11-12,16,19,21H,5-6,9-10,13H2,1-4H3,(H2,26,32)(H,29,31)/t19-,21-/m0/s1
InChIKeyQCEPMLTXUJNSTC-FPOVZHCZSA-N
MW441.55 g/mol
LogP2.50
Rot. Bonds10

About 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide

4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide (PubChem CID 165405130) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide
PubChem CID165405130
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2CC2)cn1
InChIInChI=1S/C24H32FN5O2/c1-14-17(7-8-20(23(14)25)24(26)32)9-19(30(3)4)13-29-22(31)10-21(16-5-6-16)18-11-27-15(2)28-12-18/h7-8,11-12,16,19,21H,5-6,9-10,13H2,1-4H3,(H2,26,32)(H,29,31)/t19-,21-/m0/s1
InChIKeyQCEPMLTXUJNSTC-FPOVZHCZSA-N
XLogP2.50
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide 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 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide?
The IUPAC name of 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide (CID 165405130) is 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide?
The canonical SMILES for 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide is Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2CC2)cn1.
What is the InChIKey of 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide?
The InChIKey is QCEPMLTXUJNSTC-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-14-17(7-8-20(23(14)25)24(26)32)9-19(30(3)4)13-29-22(31)10-21(16-5-6-16)18-11-27-15(2)28-12-18/h7-8,11-12,16,19,21H,5-6,9-10,13H2,1-4H3,(H2,26,32)(H,29,31)/t19-,21-/m0/s1.
What are the key properties of 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide?
4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide has a molecular weight of 441.55 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 165405130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).