KMXGDQBUOGTFRU-LJQANCHMSA-N

C₂₉H₃₇Cl₂F₃N₆O₃S — CID 15942494

About KMXGDQBUOGTFRU-LJQANCHMSA-N

KMXGDQBUOGTFRU-LJQANCHMSA-N (PubChem CID 15942494) has the molecular formula C₂₉H₃₇Cl₂F₃N₆O₃S and a molecular weight of 677.62 g/mol. Its IUPAC name is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: KMXGDQBUOGTFRU-LJQANCHMSA-N
• PubChem CID: 15942494
• Molecular Formula: C₂₉H₃₇Cl₂F₃N₆O₃S
• Molecular Weight: 677.62 g/mol
• Exact Mass: 676.20
• IUPAC Name: 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
• SMILES: Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C29H37Cl2F3N6O3S/c1-18-15-23(30)37-25(31)24(18)26(41)35-9-3-19(2)38-12-6-22(7-13-38)40(16-20-8-14-44-17-20)28(43)36-21-4-10-39(11-5-21)27(42)29(32,33)34/h8,14-15,17,19,21-22H,3-7,9-13,16H2,1-2H3,(H,35,41)(H,36,43)/t19-/m1/s1
• InChIKey: KMXGDQBUOGTFRU-LJQANCHMSA-N
• XLogP: 5.50
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.62
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of KMXGDQBUOGTFRU-LJQANCHMSA-N?

The IUPAC name of KMXGDQBUOGTFRU-LJQANCHMSA-N (CID 15942494) is 2,6-dichloro-4-methyl-N-[(3R)-3-[4-[thiophen-3-ylmethyl-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

What is the SMILES notation for KMXGDQBUOGTFRU-LJQANCHMSA-N?

The canonical SMILES for KMXGDQBUOGTFRU-LJQANCHMSA-N is Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CCN(C(=O)C(F)(F)F)CC2)CC1.

What is the InChIKey of KMXGDQBUOGTFRU-LJQANCHMSA-N?

The InChIKey is KMXGDQBUOGTFRU-LJQANCHMSA-N. The full InChI is InChI=1S/C29H37Cl2F3N6O3S/c1-18-15-23(30)37-25(31)24(18)26(41)35-9-3-19(2)38-12-6-22(7-13-38)40(16-20-8-14-44-17-20)28(43)36-21-4-10-39(11-5-21)27(42)29(32,33)34/h8,14-15,17,19,21-22H,3-7,9-13,16H2,1-2H3,(H,35,41)(H,36,43)/t19-/m1/s1.

What are the key properties of KMXGDQBUOGTFRU-LJQANCHMSA-N?

KMXGDQBUOGTFRU-LJQANCHMSA-N has a molecular weight of 677.62 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for KMXGDQBUOGTFRU-LJQANCHMSA-N is sourced from PubChem (CID 15942494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15942494 — identifiers, structure, computed properties (public domain)

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