N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide

C₃₀H₃₇FN₆O₂ — CID 134340144

About N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide

N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide (PubChem CID 134340144) has the molecular formula C₃₀H₃₇FN₆O₂ and a molecular weight of 532.66 g/mol. Its IUPAC name is N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide
• PubChem CID: 134340144
• Molecular Formula: C₃₀H₃₇FN₆O₂
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.30
• IUPAC Name: N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide
• SMILES: CCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1
• InChI: InChI=1S/C30H37FN6O2/c1-4-24-9-22(8-19(3)37(24)26-16-39-17-26)34-23-10-25(14-32-13-23)36-15-20(12-33-36)27-11-28(29(31)7-18(27)2)30(38)35-21-5-6-21/h7,10-15,19,21-22,24,26,34H,4-6,8-9,16-17H2,1-3H3,(H,35,38)
• InChIKey: XDBBKUCIGYONMP-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-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide (CID 134340144) is N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide is CCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1.

What is the InChIKey of N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide?

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

What are the key properties of N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide?

N-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide 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-cyclopropyl-5-[1-[5-[[2-ethyl-6-methyl-1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 134340144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134340144 — identifiers, structure, computed properties (public domain)

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