N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide

C30H38FN7O2 — CID 122460404

IUPACN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESCC(C)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
InChIInChI=1S/C30H38FN7O2/c1-21(2)36-16-18-37(19-17-36)30(40)27(4-3-13-32-28-20-26(28)22-5-9-24(31)10-6-22)34-29(39)23-7-11-25(12-8-23)38-15-14-33-35-38/h5-12,14-15,21,26-28,32H,3-4,13,16-20H2,1-2H3,(H,34,39)/t26-,27-,28+/m0/s1
InChIKeyZGOICVCDCIOSKS-HZFUHODCSA-N
MW547.68 g/mol
LogP2.98
Rot. Bonds11

About N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 122460404) has the molecular formula C30H38FN7O2 and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide
PubChem CID122460404
Molecular FormulaC30H38FN7O2
Molecular Weight547.68 g/mol
Exact Mass547.31
IUPAC NameN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide
SMILESCC(C)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1
InChIInChI=1S/C30H38FN7O2/c1-21(2)36-16-18-37(19-17-36)30(40)27(4-3-13-32-28-20-26(28)22-5-9-24(31)10-6-22)34-29(39)23-7-11-25(12-8-23)38-15-14-33-35-38/h5-12,14-15,21,26-28,32H,3-4,13,16-20H2,1-2H3,(H,34,39)/t26-,27-,28+/m0/s1
InChIKeyZGOICVCDCIOSKS-HZFUHODCSA-N
XLogP2.98
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-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)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide?
The IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide (CID 122460404) is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide?
The canonical SMILES for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide is CC(C)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1.
What is the InChIKey of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide?
The InChIKey is ZGOICVCDCIOSKS-HZFUHODCSA-N. The full InChI is InChI=1S/C30H38FN7O2/c1-21(2)36-16-18-37(19-17-36)30(40)27(4-3-13-32-28-20-26(28)22-5-9-24(31)10-6-22)34-29(39)23-7-11-25(12-8-23)38-15-14-33-35-38/h5-12,14-15,21,26-28,32H,3-4,13,16-20H2,1-2H3,(H,34,39)/t26-,27-,28+/m0/s1.
What are the key properties of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide?
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide has a molecular weight of 547.68 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 122460404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).