N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide

C26H27FN4O2 — CID 134562634

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide (PubChem CID 134562634) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide
• PubChem CID: 134562634
• Molecular Formula: C26H27FN4O2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.21
• IUPAC Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide
• SMILES: C=CC(=O)Nc1ccc(-c2cccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)c2)cc1F
• InChI: InChI=1S/C26H27FN4O2/c1-4-24(32)28-21-11-10-18(13-20(21)27)17-6-5-7-19(12-17)25(15(2)3)26(33)29-23-14-22(30-31-23)16-8-9-16/h4-7,10-16,25H,1,8-9H2,2-3H3,(H,28,32)(H2,29,30,31,33)
• InChIKey: QRHXYRZCHFIWGD-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide?

The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide (CID 134562634) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide.

What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide?

The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide is C=CC(=O)Nc1ccc(-c2cccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)c2)cc1F.

What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide?

The InChIKey is QRHXYRZCHFIWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-4-24(32)28-21-11-10-18(13-20(21)27)17-6-5-7-19(12-17)25(15(2)3)26(33)29-23-14-22(30-31-23)16-8-9-16/h4-7,10-16,25H,1,8-9H2,2-3H3,(H,28,32)(H2,29,30,31,33).

What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide?

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide has a molecular weight of 446.53 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[3-fluoro-4-(prop-2-enoylamino)phenyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 134562634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).