N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide

C25H27FN4O2 — CID 122460524

IUPACN-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCC2)cc1
InChIInChI=1S/C25H27FN4O2/c26-20-10-8-18(9-11-20)21-15-23(21)28-12-1-3-22(25(32)30-13-2-14-30)29-24(31)19-6-4-17(16-27)5-7-19/h4-11,21-23,28H,1-3,12-15H2,(H,29,31)/t21-,22-,23+/m0/s1
InChIKeyGHUXUIDMRSTHCW-RJGXRXQPSA-N
MW434.52 g/mol
LogP2.95
Rot. Bonds9

About N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide

N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide (PubChem CID 122460524) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide
PubChem CID122460524
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC NameN-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCC2)cc1
InChIInChI=1S/C25H27FN4O2/c26-20-10-8-18(9-11-20)21-15-23(21)28-12-1-3-22(25(32)30-13-2-14-30)29-24(31)19-6-4-17(16-27)5-7-19/h4-11,21-23,28H,1-3,12-15H2,(H,29,31)/t21-,22-,23+/m0/s1
InChIKeyGHUXUIDMRSTHCW-RJGXRXQPSA-N
XLogP2.95
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide (CID 122460524) is N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide is N#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCC2)cc1.
What is the InChIKey of N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide?
The InChIKey is GHUXUIDMRSTHCW-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-20-10-8-18(9-11-20)21-15-23(21)28-12-1-3-22(25(32)30-13-2-14-30)29-24(31)19-6-4-17(16-27)5-7-19/h4-11,21-23,28H,1-3,12-15H2,(H,29,31)/t21-,22-,23+/m0/s1.
What are the key properties of N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide?
N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide has a molecular weight of 434.52 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 122460524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).