4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide

C25H25F3N4O2 — CID 122460392

IUPAC4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
SMILESN#Cc1ccc(C(=O)NC(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CC(F)(F)C2)cc1
InChIInChI=1S/C25H25F3N4O2/c26-19-9-7-17(8-10-19)20-12-22(20)30-11-1-2-21(24(34)32-14-25(27,28)15-32)31-23(33)18-5-3-16(13-29)4-6-18/h3-10,20-22,30H,1-2,11-12,14-15H2,(H,31,33)/t20-,21?,22+/m0/s1
InChIKeyAZGVNZCLSWDLOD-JAFNVKOHSA-N
MW470.50 g/mol
LogP3.20
Rot. Bonds9

About 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide

4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide (PubChem CID 122460392) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
PubChem CID122460392
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
SMILESN#Cc1ccc(C(=O)NC(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CC(F)(F)C2)cc1
InChIInChI=1S/C25H25F3N4O2/c26-19-9-7-17(8-10-19)20-12-22(20)30-11-1-2-21(24(34)32-14-25(27,28)15-32)31-23(33)18-5-3-16(13-29)4-6-18/h3-10,20-22,30H,1-2,11-12,14-15H2,(H,31,33)/t20-,21?,22+/m0/s1
InChIKeyAZGVNZCLSWDLOD-JAFNVKOHSA-N
XLogP3.20
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide
CID 122460524
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]benzamide
CID 145307975
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 122488124
1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide
CID 122460550
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methoxy-4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzamide
CID 122488120
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 122488262
4-cyano-N-[(2R)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pentan-2-yl]benzamide
CID 122488255
1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide
CID 158554042
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 157180414
4-cyano-N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide
CID 157180412
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-[4-(2-oxopropyl)piperazin-1-yl]pentan-2-yl]benzamide
CID 157442389
N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1,2-dihydrotriazol-3-yl)benzamide
CID 129125058

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide (CID 122460392) is 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide is N#Cc1ccc(C(=O)NC(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CC(F)(F)C2)cc1.
What is the InChIKey of 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
The InChIKey is AZGVNZCLSWDLOD-JAFNVKOHSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c26-19-9-7-17(8-10-19)20-12-22(20)30-11-1-2-21(24(34)32-14-25(27,28)15-32)31-23(33)18-5-3-16(13-29)4-6-18/h3-10,20-22,30H,1-2,11-12,14-15H2,(H,31,33)/t20-,21?,22+/m0/s1.
What are the key properties of 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide?
4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide has a molecular weight of 470.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-(3,3-difluoroazetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 122460392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).