[3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid

C23H21ClFN9O3 — CID 118143102

About [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid

[3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 118143102) has the molecular formula C23H21ClFN9O3 and a molecular weight of 525.93 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 118143102
• Molecular Formula: C23H21ClFN9O3
• Molecular Weight: 525.93 g/mol
• Exact Mass: 525.14
• IUPAC Name: [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid
• SMILES: Cn1nccc1Nc1nccc(-c2cc(F)nc(NNC(=O)C(Cc3ccc(Cl)cc3)NC(=O)O)c2)n1
• InChI: InChI=1S/C23H21ClFN9O3/c1-34-20(7-9-27-34)31-22-26-8-6-16(28-22)14-11-18(25)30-19(12-14)32-33-21(35)17(29-23(36)37)10-13-2-4-15(24)5-3-13/h2-9,11-12,17,29H,10H2,1H3,(H,30,32)(H,33,35)(H,36,37)(H,26,28,31)
• InChIKey: NPWDIMPQRNBPFA-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 158.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.93
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid (CID 118143102) is [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid is Cn1nccc1Nc1nccc(-c2cc(F)nc(NNC(=O)C(Cc3ccc(Cl)cc3)NC(=O)O)c2)n1.

What is the InChIKey of [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is NPWDIMPQRNBPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN9O3/c1-34-20(7-9-27-34)31-22-26-8-6-16(28-22)14-11-18(25)30-19(12-14)32-33-21(35)17(29-23(36)37)10-13-2-4-15(24)5-3-13/h2-9,11-12,17,29H,10H2,1H3,(H,30,32)(H,33,35)(H,36,37)(H,26,28,31).

What are the key properties of [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid?

[3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 525.93 g/mol, XLogP of 3.13, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenyl)-1-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]hydrazinyl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118143102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).