2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

C28H33F2N7O2 — CID 122460429

IUPAC2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2F)CC1
InChIInChI=1S/C28H33F2N7O2/c1-35-13-15-36(16-14-35)28(39)25(3-2-10-31-26-18-23(26)19-4-6-20(29)7-5-19)33-27(38)22-9-8-21(17-24(22)30)37-12-11-32-34-37/h4-9,11-12,17,23,25-26,31H,2-3,10,13-16,18H2,1H3,(H,33,38)/t23-,25-,26+/m0/s1
InChIKeyPOSJMJLATQNYFN-AYRHNUGRSA-N
MW537.62 g/mol
LogP2.34
Rot. Bonds10

About 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide

2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122460429) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
PubChem CID122460429
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2F)CC1
InChIInChI=1S/C28H33F2N7O2/c1-35-13-15-36(16-14-35)28(39)25(3-2-10-31-26-18-23(26)19-4-6-20(29)7-5-19)33-27(38)22-9-8-21(17-24(22)30)37-12-11-32-34-37/h4-9,11-12,17,23,25-26,31H,2-3,10,13-16,18H2,1H3,(H,33,38)/t23-,25-,26+/m0/s1
InChIKeyPOSJMJLATQNYFN-AYRHNUGRSA-N
XLogP2.34
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide with MolForge

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Related Compounds

Bomedemstat
CID 122460381
4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53378078
US10519118, Example 178
CID 122460671
US11306078, Example 1.146
CID 141748934
US11306078, Example 1.145
CID 141748980
Bomedemstat Tosylate
CID 131801105
4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide
CID 73504817
N-(3-fluorophenyl)-4-(5-methyl-1H-1,2,3-triazol-1-yl)benzamide
CID 16648951
N-(2-fluorophenyl)-4-(5-methyl-1H-1,2,3-triazol-1-yl)benzamide
CID 16648866
US10519118, Example 123
CID 122460447
US10519118, Example 35
CID 122460458
US10519118, Example 51
CID 122460480

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122460429) is 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2F)CC1.
What is the InChIKey of 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?
The InChIKey is POSJMJLATQNYFN-AYRHNUGRSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-35-13-15-36(16-14-35)28(39)25(3-2-10-31-26-18-23(26)19-4-6-20(29)7-5-19)33-27(38)22-9-8-21(17-24(22)30)37-12-11-32-34-37/h4-9,11-12,17,23,25-26,31H,2-3,10,13-16,18H2,1H3,(H,33,38)/t23-,25-,26+/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?
2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 537.62 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122460429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).