SIXQPOCZRDOFRL-UHFFFAOYSA-N

C₂₉H₂₈F₃N₅O₂ — CID 54577030

About SIXQPOCZRDOFRL-UHFFFAOYSA-N

SIXQPOCZRDOFRL-UHFFFAOYSA-N (PubChem CID 54577030) has the molecular formula C₂₉H₂₈F₃N₅O₂ and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[4-(3-aminopropanoylamino)phenyl]-N-propan-2-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: SIXQPOCZRDOFRL-UHFFFAOYSA-N
• PubChem CID: 54577030
• Molecular Formula: C₂₉H₂₈F₃N₅O₂
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.22
• IUPAC Name: 1-[4-(3-aminopropanoylamino)phenyl]-N-propan-2-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
• SMILES: CC(C)NC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1
• InChI: InChI=1S/C29H28F3N5O2/c1-18(2)34-28(39)25-17-26(37(36-25)24-13-11-23(12-14-24)35-27(38)15-16-33)21-5-3-19(4-6-21)20-7-9-22(10-8-20)29(30,31)32/h3-14,17-18H,15-16,33H2,1-2H3,(H,34,39)(H,35,38)
• InChIKey: SIXQPOCZRDOFRL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 102.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of SIXQPOCZRDOFRL-UHFFFAOYSA-N (CID 54577030) is 1-[4-(3-aminopropanoylamino)phenyl]-N-propan-2-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for SIXQPOCZRDOFRL-UHFFFAOYSA-N is CC(C)NC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)CCN)cc2)n1.

What is the InChIKey of SIXQPOCZRDOFRL-UHFFFAOYSA-N?

The InChIKey is SIXQPOCZRDOFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-18(2)34-28(39)25-17-26(37(36-25)24-13-11-23(12-14-24)35-27(38)15-16-33)21-5-3-19(4-6-21)20-7-9-22(10-8-20)29(30,31)32/h3-14,17-18H,15-16,33H2,1-2H3,(H,34,39)(H,35,38).

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

SIXQPOCZRDOFRL-UHFFFAOYSA-N has a molecular weight of 535.57 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for SIXQPOCZRDOFRL-UHFFFAOYSA-N is sourced from PubChem (CID 54577030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54577030 — identifiers, structure, computed properties (public domain)

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