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

C29H36FN7O2 — CID 122460654

IUPACN-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESC[C@@H]1CN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)C[C@H](C)N1
InChIInChI=1S/C29H36FN7O2/c1-19-17-36(18-20(2)33-19)29(39)26(4-3-13-31-27-16-25(27)21-5-9-23(30)10-6-21)34-28(38)22-7-11-24(12-8-22)37-15-14-32-35-37/h5-12,14-15,19-20,25-27,31,33H,3-4,13,16-18H2,1-2H3,(H,34,38)/t19-,20+,25-,26-,27+/m0/s1
InChIKeyAEPNXELPIHANAZ-SMYQMEHISA-N
MW533.65 g/mol
LogP2.64
Rot. Bonds10

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

N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122460654) has the molecular formula C29H36FN7O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
PubChem CID122460654
Molecular FormulaC29H36FN7O2
Molecular Weight533.65 g/mol
Exact Mass533.29
IUPAC NameN-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESC[C@@H]1CN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)C[C@H](C)N1
InChIInChI=1S/C29H36FN7O2/c1-19-17-36(18-20(2)33-19)29(39)26(4-3-13-31-27-16-25(27)21-5-9-23(30)10-6-21)34-28(38)22-7-11-24(12-8-22)37-15-14-32-35-37/h5-12,14-15,19-20,25-27,31,33H,3-4,13,16-18H2,1-2H3,(H,34,38)/t19-,20+,25-,26-,27+/m0/s1
InChIKeyAEPNXELPIHANAZ-SMYQMEHISA-N
XLogP2.64
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-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
3-(trans-2-((1-acetyl-piperidin-4-yl)amino)-cyclopropyl)-N-(1-(4-fluorobenzyl)-1H-pyrazol-4-yl)benzamide dihydrochloride
CID 118304155
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?
The IUPAC name of N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122460654) is N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is C[C@@H]1CN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)C[C@H](C)N1.
What is the InChIKey of N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?
The InChIKey is AEPNXELPIHANAZ-SMYQMEHISA-N. The full InChI is InChI=1S/C29H36FN7O2/c1-19-17-36(18-20(2)33-19)29(39)26(4-3-13-31-27-16-25(27)21-5-9-23(30)10-6-21)34-28(38)22-7-11-24(12-8-22)37-15-14-32-35-37/h5-12,14-15,19-20,25-27,31,33H,3-4,13,16-18H2,1-2H3,(H,34,38)/t19-,20+,25-,26-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?
N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 533.65 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122460654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).