N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine

C29H37F3N6O2 — CID 176570369

About N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine

N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine (PubChem CID 176570369) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine
• PubChem CID: 176570369
• Molecular Formula: C29H37F3N6O2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.29
• IUPAC Name: N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine
• SMILES: COC(C)CN1CCC(Nc2cnc(F)c(-c3cnn(-c4cc(C)c(F)cc4C)c3)c2)C(F)C1.O=CNC1CC1
• InChI: InChI=1S/C25H30F3N5O.C4H7NO/c1-15-8-24(16(2)7-21(15)26)33-13-18(10-30-33)20-9-19(11-29-25(20)28)31-23-5-6-32(14-22(23)27)12-17(3)34-4;6-3-5-4-1-2-4/h7-11,13,17,22-23,31H,5-6,12,14H2,1-4H3;3-4H,1-2H2,(H,5,6)
• InChIKey: GRZPLWOMFBRQGV-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine?

The IUPAC name of N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine (CID 176570369) is N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine.

What is the SMILES notation for N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine?

The canonical SMILES for N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine is COC(C)CN1CCC(Nc2cnc(F)c(-c3cnn(-c4cc(C)c(F)cc4C)c3)c2)C(F)C1.O=CNC1CC1.

What is the InChIKey of N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine?

The InChIKey is GRZPLWOMFBRQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O.C4H7NO/c1-15-8-24(16(2)7-21(15)26)33-13-18(10-30-33)20-9-19(11-29-25(20)28)31-23-5-6-32(14-22(23)27)12-17(3)34-4;6-3-5-4-1-2-4/h7-11,13,17,22-23,31H,5-6,12,14H2,1-4H3;3-4H,1-2H2,(H,5,6).

What are the key properties of N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine?

N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine has a molecular weight of 558.65 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylformamide;6-fluoro-5-[1-(4-fluoro-2,5-dimethylphenyl)pyrazol-4-yl]-N-[3-fluoro-1-(2-methoxypropyl)piperidin-4-yl]pyridin-3-amine is sourced from PubChem (CID 176570369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).