methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

C24H26F2N6O5 — CID 170124938

About methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 170124938) has the molecular formula C24H26F2N6O5 and a molecular weight of 516.51 g/mol. Its IUPAC name is methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
• PubChem CID: 170124938
• Molecular Formula: C24H26F2N6O5
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.19
• IUPAC Name: methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
• SMILES: COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)c(-c4ccco4)cc3F)CC2F)cc1C(N)O
• InChI: InChI=1S/C24H26F2N6O5/c1-36-23(35)29-22-16(21(28)34)12-32(30-22)24(4-6-27)5-7-31(13-20(24)26)11-14-9-18(33)15(10-17(14)25)19-3-2-8-37-19/h2-3,8-10,12,20-21,33-34H,4-5,7,11,13,28H2,1H3,(H,29,30,35)
• InChIKey: HCNXRDWJCRYRAN-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 162.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

The IUPAC name of methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (CID 170124938) is methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate.

What is the SMILES notation for methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

The canonical SMILES for methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)c(-c4ccco4)cc3F)CC2F)cc1C(N)O.

What is the InChIKey of methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

The InChIKey is HCNXRDWJCRYRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O5/c1-36-23(35)29-22-16(21(28)34)12-32(30-22)24(4-6-27)5-7-31(13-20(24)26)11-14-9-18(33)15(10-17(14)25)19-3-2-8-37-19/h2-3,8-10,12,20-21,33-34H,4-5,7,11,13,28H2,1H3,(H,29,30,35).

What are the key properties of methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?

methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 516.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-4-(furan-2-yl)-5-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 170124938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).