ZCXXMMAOYDTRSI-UHFFFAOYSA-N

C₂₈H₃₃F₄N₇O — CID 139398831

About ZCXXMMAOYDTRSI-UHFFFAOYSA-N

ZCXXMMAOYDTRSI-UHFFFAOYSA-N (PubChem CID 139398831) has the molecular formula C₂₈H₃₃F₄N₇O and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.

Molecular Properties

• Compound Name: ZCXXMMAOYDTRSI-UHFFFAOYSA-N
• PubChem CID: 139398831
• Molecular Formula: C₂₈H₃₃F₄N₇O
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.27
• IUPAC Name: 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
• SMILES: Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(CC(F)F)CC4)c4c2CN(C=O)CC4)CCC3)cn1
• InChI: InChI=1S/C28H33F4N7O/c1-35-14-19(13-33-35)21-11-18-3-2-7-38(25(18)12-22(21)27(31)32)28-23-15-37(17-40)10-6-24(23)39(34-28)20-4-8-36(9-5-20)16-26(29)30/h11-14,17,20,26-27H,2-10,15-16H2,1H3
• InChIKey: ZCXXMMAOYDTRSI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 62.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ZCXXMMAOYDTRSI-UHFFFAOYSA-N?

The IUPAC name of ZCXXMMAOYDTRSI-UHFFFAOYSA-N (CID 139398831) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.

What is the SMILES notation for ZCXXMMAOYDTRSI-UHFFFAOYSA-N?

The canonical SMILES for ZCXXMMAOYDTRSI-UHFFFAOYSA-N is Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCN(CC(F)F)CC4)c4c2CN(C=O)CC4)CCC3)cn1.

What is the InChIKey of ZCXXMMAOYDTRSI-UHFFFAOYSA-N?

The InChIKey is ZCXXMMAOYDTRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7O/c1-35-14-19(13-33-35)21-11-18-3-2-7-38(25(18)12-22(21)27(31)32)28-23-15-37(17-40)10-6-24(23)39(34-28)20-4-8-36(9-5-20)16-26(29)30/h11-14,17,20,26-27H,2-10,15-16H2,1H3.

What are the key properties of ZCXXMMAOYDTRSI-UHFFFAOYSA-N?

ZCXXMMAOYDTRSI-UHFFFAOYSA-N has a molecular weight of 559.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ZCXXMMAOYDTRSI-UHFFFAOYSA-N is sourced from PubChem (CID 139398831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139398831 — identifiers, structure, computed properties (public domain)

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