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

C₃₁H₃₉FN₆O₂ — CID 154999604

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

N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 154999604) has the molecular formula C₃₁H₃₉FN₆O₂ and a molecular weight of 546.69 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
• PubChem CID: 154999604
• Molecular Formula: C₃₁H₃₉FN₆O₂
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
• SMILES: CCCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1
• InChI: InChI=1S/C31H39FN6O2/c1-4-5-25-10-23(9-20(3)38(25)27-17-40-18-27)35-24-11-26(15-33-14-24)37-16-21(13-34-37)28-12-29(30(32)8-19(28)2)31(39)36-22-6-7-22/h8,11-16,20,22-23,25,27,35H,4-7,9-10,17-18H2,1-3H3,(H,36,39)
• InChIKey: KKPXEZKBCKKLMW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?

The IUPAC name of N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 154999604) is N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

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

The canonical SMILES for N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is CCCC1CC(Nc2cncc(-n3cc(-c4cc(C(=O)NC5CC5)c(F)cc4C)cn3)c2)CC(C)N1C1COC1.

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

The InChIKey is KKPXEZKBCKKLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O2/c1-4-5-25-10-23(9-20(3)38(25)27-17-40-18-27)35-24-11-26(15-33-14-24)37-16-21(13-34-37)28-12-29(30(32)8-19(28)2)31(39)36-22-6-7-22/h8,11-16,20,22-23,25,27,35H,4-7,9-10,17-18H2,1-3H3,(H,36,39).

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

N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 546.69 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-fluoro-4-methyl-5-[1-[5-[[2-methyl-1-(oxetan-3-yl)-6-propylpiperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 154999604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154999604 — identifiers, structure, computed properties (public domain)

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