N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide

C26H23ClF2N6O — CID 167421499

About N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide

N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide (PubChem CID 167421499) has the molecular formula C26H23ClF2N6O and a molecular weight of 508.96 g/mol. Its IUPAC name is N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide
• PubChem CID: 167421499
• Molecular Formula: C26H23ClF2N6O
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1ncc(-c2cnn(C(CC3CC3)c3ccc(-c4c(N)ccc(Cl)c4F)cn3)c2)cc1F
• InChI: InChI=1S/C26H23ClF2N6O/c1-14(36)34-26-20(28)9-17(11-32-26)18-12-33-35(13-18)23(8-15-2-3-15)22-7-4-16(10-31-22)24-21(30)6-5-19(27)25(24)29/h4-7,9-13,15,23H,2-3,8,30H2,1H3,(H,32,34,36)
• InChIKey: LTGJOJYRLFOJSE-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide?

The IUPAC name of N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide (CID 167421499) is N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide is CC(=O)Nc1ncc(-c2cnn(C(CC3CC3)c3ccc(-c4c(N)ccc(Cl)c4F)cn3)c2)cc1F.

What is the InChIKey of N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide?

The InChIKey is LTGJOJYRLFOJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N6O/c1-14(36)34-26-20(28)9-17(11-32-26)18-12-33-35(13-18)23(8-15-2-3-15)22-7-4-16(10-31-22)24-21(30)6-5-19(27)25(24)29/h4-7,9-13,15,23H,2-3,8,30H2,1H3,(H,32,34,36).

What are the key properties of N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide?

N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide has a molecular weight of 508.96 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[1-[5-(6-amino-3-chloro-2-fluorophenyl)-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-3-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 167421499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).