N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide

C40H54F2N10O4 — CID 91375389

About N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide

N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide (PubChem CID 91375389) has the molecular formula C40H54F2N10O4 and a molecular weight of 776.93 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide
• PubChem CID: 91375389
• Molecular Formula: C40H54F2N10O4
• Molecular Weight: 776.93 g/mol
• Exact Mass: 776.43
• IUPAC Name: N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide
• SMILES: COc1cncc(-c2[nH]nc(NC(=O)CC(C)(C)CN3CCCC(COc4ccc(-c5[nH]nc(NC(=O)CC(C)(C)CN6CCCCC6)c5F)cn4)C3)c2F)c1
• InChI: InChI=1S/C40H54F2N10O4/c1-39(2,24-51-13-7-6-8-14-51)17-30(53)45-37-33(41)35(47-49-37)27-11-12-32(44-20-27)56-23-26-10-9-15-52(22-26)25-40(3,4)18-31(54)46-38-34(42)36(48-50-38)28-16-29(55-5)21-43-19-28/h11-12,16,19-21,26H,6-10,13-15,17-18,22-25H2,1-5H3,(H2,45,47,49,53)(H2,46,48,50,54)
• InChIKey: FGLGETSQNUYADB-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.93
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide?

The IUPAC name of N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide (CID 91375389) is N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide.

What is the SMILES notation for N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide?

The canonical SMILES for N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide is COc1cncc(-c2[nH]nc(NC(=O)CC(C)(C)CN3CCCC(COc4ccc(-c5[nH]nc(NC(=O)CC(C)(C)CN6CCCCC6)c5F)cn4)C3)c2F)c1.

What is the InChIKey of N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide?

The InChIKey is FGLGETSQNUYADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F2N10O4/c1-39(2,24-51-13-7-6-8-14-51)17-30(53)45-37-33(41)35(47-49-37)27-11-12-32(44-20-27)56-23-26-10-9-15-52(22-26)25-40(3,4)18-31(54)46-38-34(42)36(48-50-38)28-16-29(55-5)21-43-19-28/h11-12,16,19-21,26H,6-10,13-15,17-18,22-25H2,1-5H3,(H2,45,47,49,53)(H2,46,48,50,54).

What are the key properties of N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide?

N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide has a molecular weight of 776.93 g/mol, XLogP of 6.53, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-[6-[[1-[4-[[4-fluoro-5-(5-methoxy-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]methoxy]-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 91375389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).