1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide

C31H34F3N5O3 — CID 171645385

About 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide

1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide (PubChem CID 171645385) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide
• PubChem CID: 171645385
• Molecular Formula: C31H34F3N5O3
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.26
• IUPAC Name: 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide
• SMILES: CNc1cnn(C(C)(C)C)c1.Cc1cc(CC=O)c(F)cc1Oc1ccnc2ccc(C(=O)NC3CC(F)(F)C3)cc12
• InChI: InChI=1S/C23H19F3N2O3.C8H15N3/c1-13-8-14(5-7-29)18(24)10-21(13)31-20-4-6-27-19-3-2-15(9-17(19)20)22(30)28-16-11-23(25,26)12-16;1-8(2,3)11-6-7(9-4)5-10-11/h2-4,6-10,16H,5,11-12H2,1H3,(H,28,30);5-6,9H,1-4H3
• InChIKey: BYFJFBOHFGVUDF-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide?

The IUPAC name of 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide (CID 171645385) is 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide?

The canonical SMILES for 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide is CNc1cnn(C(C)(C)C)c1.Cc1cc(CC=O)c(F)cc1Oc1ccnc2ccc(C(=O)NC3CC(F)(F)C3)cc12.

What is the InChIKey of 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide?

The InChIKey is BYFJFBOHFGVUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3.C8H15N3/c1-13-8-14(5-7-29)18(24)10-21(13)31-20-4-6-27-19-3-2-15(9-17(19)20)22(30)28-16-11-23(25,26)12-16;1-8(2,3)11-6-7(9-4)5-10-11/h2-4,6-10,16H,5,11-12H2,1H3,(H,28,30);5-6,9H,1-4H3.

What are the key properties of 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide?

1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide is sourced from PubChem (CID 171645385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).