PAKAKMXEGACGMY-ZMFCMNQTSA-M

C₃₀H₃₄F₃N₆O₅S- — CID 151420301

About PAKAKMXEGACGMY-ZMFCMNQTSA-M

PAKAKMXEGACGMY-ZMFCMNQTSA-M (PubChem CID 151420301) has the molecular formula C₃₀H₃₄F₃N₆O₅S- and a molecular weight of 647.70 g/mol. Its IUPAC name is 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: PAKAKMXEGACGMY-ZMFCMNQTSA-M
• PubChem CID: 151420301
• Molecular Formula: C₃₀H₃₄F₃N₆O₅S-
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.23
• IUPAC Name: 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: C=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc3c(c2)nc(NCc2ccc(C(F)(F)F)cc2)n3CC2CCCN(C(=O)[O-])C2)C1
• InChI: InChI=1S/C30H35F3N6O5S/c1-2-45(43,44)35-16-21-11-13-37(17-21)27(40)23-7-10-26-25(14-23)36-28(34-15-20-5-8-24(9-6-20)30(31,32)33)39(26)19-22-4-3-12-38(18-22)29(41)42/h2,5-10,14,21-22,35H,1,3-4,11-13,15-19H2,(H,34,36)(H,41,42)/p-1/t21-,22?/m1/s1
• InChIKey: PAKAKMXEGACGMY-ZMFCMNQTSA-M
• XLogP: 3.25
• TPSA: 139.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of PAKAKMXEGACGMY-ZMFCMNQTSA-M?

The IUPAC name of PAKAKMXEGACGMY-ZMFCMNQTSA-M (CID 151420301) is 3-[[5-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for PAKAKMXEGACGMY-ZMFCMNQTSA-M?

The canonical SMILES for PAKAKMXEGACGMY-ZMFCMNQTSA-M is C=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2ccc3c(c2)nc(NCc2ccc(C(F)(F)F)cc2)n3CC2CCCN(C(=O)[O-])C2)C1.

What is the InChIKey of PAKAKMXEGACGMY-ZMFCMNQTSA-M?

The InChIKey is PAKAKMXEGACGMY-ZMFCMNQTSA-M. The full InChI is InChI=1S/C30H35F3N6O5S/c1-2-45(43,44)35-16-21-11-13-37(17-21)27(40)23-7-10-26-25(14-23)36-28(34-15-20-5-8-24(9-6-20)30(31,32)33)39(26)19-22-4-3-12-38(18-22)29(41)42/h2,5-10,14,21-22,35H,1,3-4,11-13,15-19H2,(H,34,36)(H,41,42)/p-1/t21-,22?/m1/s1.

What are the key properties of PAKAKMXEGACGMY-ZMFCMNQTSA-M?

PAKAKMXEGACGMY-ZMFCMNQTSA-M has a molecular weight of 647.70 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for PAKAKMXEGACGMY-ZMFCMNQTSA-M is sourced from PubChem (CID 151420301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151420301 — identifiers, structure, computed properties (public domain)

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