N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

C₃₀H₃₇FN₆O₂ — CID 154999636

About N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 154999636) has the molecular formula C₃₀H₃₇FN₆O₂ and a molecular weight of 532.66 g/mol. Its IUPAC name is N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
• PubChem CID: 154999636
• Molecular Formula: C₃₀H₃₇FN₆O₂
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.30
• IUPAC Name: N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
• SMILES: CCC(C)NC(=O)c1cc(-c2cnn(-c3cncc(NC4CC5CCC(C4)N5C4COC4)c3)c2)c(C)cc1F
• InChI: InChI=1S/C30H37FN6O2/c1-4-19(3)34-30(38)28-11-27(18(2)7-29(28)31)20-12-33-36(15-20)25-10-22(13-32-14-25)35-21-8-23-5-6-24(9-21)37(23)26-16-39-17-26/h7,10-15,19,21,23-24,26,35H,4-6,8-9,16-17H2,1-3H3,(H,34,38)
• InChIKey: DBOPJOMVBUMFCI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?

The IUPAC name of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 154999636) is N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?

The canonical SMILES for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is CCC(C)NC(=O)c1cc(-c2cnn(-c3cncc(NC4CC5CCC(C4)N5C4COC4)c3)c2)c(C)cc1F.

What is the InChIKey of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?

The InChIKey is DBOPJOMVBUMFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O2/c1-4-19(3)34-30(38)28-11-27(18(2)7-29(28)31)20-12-33-36(15-20)25-10-22(13-32-14-25)35-21-8-23-5-6-24(9-21)37(23)26-16-39-17-26/h7,10-15,19,21,23-24,26,35H,4-6,8-9,16-17H2,1-3H3,(H,34,38).

What are the key properties of N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?

N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 532.66 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 154999636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154999636 — identifiers, structure, computed properties (public domain)

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