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

C29H36FN7O2 — CID 135367337

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

N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (PubChem CID 135367337) has the molecular formula C29H36FN7O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• PubChem CID: 135367337
• Molecular Formula: C29H36FN7O2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.29
• IUPAC Name: N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• SMILES: CN(C)C1CCN(C(=O)C(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)C1
• InChI: InChI=1S/C29H36FN7O2/c1-35(2)24-13-16-36(19-24)29(39)26(4-3-14-31-27-18-25(27)20-5-9-22(30)10-6-20)33-28(38)21-7-11-23(12-8-21)37-17-15-32-34-37/h5-12,15,17,24-27,31H,3-4,13-14,16,18-19H2,1-2H3,(H,33,38)/t24?,25-,26?,27+/m0/s1
• InChIKey: KYIZNRSVYZHFFS-NRHYVXKSSA-N
• XLogP: 2.59
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The IUPAC name of N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide (CID 135367337) is N-[1-[3-(dimethylamino)pyrrolidin-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-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The canonical SMILES for N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is CN(C)C1CCN(C(=O)C(CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)C1.

What is the InChIKey of N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

The InChIKey is KYIZNRSVYZHFFS-NRHYVXKSSA-N. The full InChI is InChI=1S/C29H36FN7O2/c1-35(2)24-13-16-36(19-24)29(39)26(4-3-14-31-27-18-25(27)20-5-9-22(30)10-6-20)33-28(38)21-7-11-23(12-8-21)37-17-15-32-34-37/h5-12,15,17,24-27,31H,3-4,13-14,16,18-19H2,1-2H3,(H,33,38)/t24?,25-,26?,27+/m0/s1.

What are the key properties of N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide?

N-[1-[3-(dimethylamino)pyrrolidin-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 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 135367337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).