4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide

C30H31F2N7O2 — CID 122488262

About 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide (PubChem CID 122488262) has the molecular formula C30H31F2N7O2 and a molecular weight of 559.62 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
• PubChem CID: 122488262
• Molecular Formula: C30H31F2N7O2
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.25
• IUPAC Name: 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
• SMILES: N#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCN(c3ncc(F)cn3)CC2)cc1
• InChI: InChI=1S/C30H31F2N7O2/c31-23-9-7-21(8-10-23)25-16-27(25)34-11-1-2-26(37-28(40)22-5-3-20(17-33)4-6-22)29(41)38-12-14-39(15-13-38)30-35-18-24(32)19-36-30/h3-10,18-19,25-27,34H,1-2,11-16H2,(H,37,40)/t25-,26-,27+/m0/s1
• InChIKey: XEHXIVSWEOWJJB-GMQQYTKMSA-N
• XLogP: 3.00
• TPSA: 114.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	3.00
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 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide (CID 122488262) is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide is N#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCN(c3ncc(F)cn3)CC2)cc1.

What is the InChIKey of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide?

The InChIKey is XEHXIVSWEOWJJB-GMQQYTKMSA-N. The full InChI is InChI=1S/C30H31F2N7O2/c31-23-9-7-21(8-10-23)25-16-27(25)34-11-1-2-26(37-28(40)22-5-3-20(17-33)4-6-22)29(41)38-12-14-39(15-13-38)30-35-18-24(32)19-36-30/h3-10,18-19,25-27,34H,1-2,11-16H2,(H,37,40)/t25-,26-,27+/m0/s1.

What are the key properties of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide?

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide has a molecular weight of 559.62 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 122488262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).