KRQDYJQYZFADTD-UHFFFAOYSA-N

C₁₈H₁₇F₆N₃O₂ — CID 139302612

About KRQDYJQYZFADTD-UHFFFAOYSA-N

KRQDYJQYZFADTD-UHFFFAOYSA-N (PubChem CID 139302612) has the molecular formula C₁₈H₁₇F₆N₃O₂ and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: KRQDYJQYZFADTD-UHFFFAOYSA-N
• PubChem CID: 139302612
• Molecular Formula: C₁₈H₁₇F₆N₃O₂
• Molecular Weight: 421.34 g/mol
• Exact Mass: 421.12
• IUPAC Name: 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC(C)C(F)(F)F)ccc1F
• InChI: InChI=1S/C18H17F6N3O2/c1-9-8-11(4-5-13(9)19)26-15(28)12-6-7-27(3)14(12)17(20,21)16(29)25-10(2)18(22,23)24/h4-8,10H,1-3H3,(H,25,29)(H,26,28)
• InChIKey: KRQDYJQYZFADTD-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.34
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of KRQDYJQYZFADTD-UHFFFAOYSA-N (CID 139302612) is 2-[1,1-difluoro-2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.

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

The canonical SMILES for KRQDYJQYZFADTD-UHFFFAOYSA-N is Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC(C)C(F)(F)F)ccc1F.

What is the InChIKey of KRQDYJQYZFADTD-UHFFFAOYSA-N?

The InChIKey is KRQDYJQYZFADTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O2/c1-9-8-11(4-5-13(9)19)26-15(28)12-6-7-27(3)14(12)17(20,21)16(29)25-10(2)18(22,23)24/h4-8,10H,1-3H3,(H,25,29)(H,26,28).

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

KRQDYJQYZFADTD-UHFFFAOYSA-N has a molecular weight of 421.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for KRQDYJQYZFADTD-UHFFFAOYSA-N is sourced from PubChem (CID 139302612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139302612 — identifiers, structure, computed properties (public domain)

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