6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine

C31H44F5N7O — CID 177333731

About 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine

6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine (PubChem CID 177333731) has the molecular formula C31H44F5N7O and a molecular weight of 625.73 g/mol. Its IUPAC name is 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine.

Molecular Properties

• Compound Name: 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine
• PubChem CID: 177333731
• Molecular Formula: C31H44F5N7O
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.35
• IUPAC Name: 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine
• SMILES: CC(C)CC1(C)CCN1.CCCc1nc(-c2cc(N)c(F)c(F)c2CC(F)F)c(F)c(NCc2ccn(C)n2)c1C=O.CN
• InChI: InChI=1S/C22H22F5N5O.C8H17N.CH5N/c1-3-4-16-14(10-33)21(29-9-11-5-6-32(2)31-11)20(27)22(30-16)13-7-15(28)19(26)18(25)12(13)8-17(23)24;1-7(2)6-8(3)4-5-9-8;1-2/h5-7,10,17H,3-4,8-9,28H2,1-2H3,(H,29,30);7,9H,4-6H2,1-3H3;2H2,1H3
• InChIKey: FJIGZYBRAVDEOM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 123.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine?

The IUPAC name of 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine (CID 177333731) is 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine.

What is the SMILES notation for 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine?

The canonical SMILES for 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine is CC(C)CC1(C)CCN1.CCCc1nc(-c2cc(N)c(F)c(F)c2CC(F)F)c(F)c(NCc2ccn(C)n2)c1C=O.CN.

What is the InChIKey of 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine?

The InChIKey is FJIGZYBRAVDEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O.C8H17N.CH5N/c1-3-4-16-14(10-33)21(29-9-11-5-6-32(2)31-11)20(27)22(30-16)13-7-15(28)19(26)18(25)12(13)8-17(23)24;1-7(2)6-8(3)4-5-9-8;1-2/h5-7,10,17H,3-4,8-9,28H2,1-2H3,(H,29,30);7,9H,4-6H2,1-3H3;2H2,1H3.

What are the key properties of 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine?

6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine has a molecular weight of 625.73 g/mol, XLogP of 6.03, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-2-(2,2-difluoroethyl)-3,4-difluorophenyl]-5-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]-2-propylpyridine-3-carbaldehyde;methanamine;2-methyl-2-(2-methylpropyl)azetidine is sourced from PubChem (CID 177333731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).