benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate

C39H56FN7O4 — CID 175690788

About benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate (PubChem CID 175690788) has the molecular formula C39H56FN7O4 and a molecular weight of 705.92 g/mol. Its IUPAC name is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate
• PubChem CID: 175690788
• Molecular Formula: C39H56FN7O4
• Molecular Weight: 705.92 g/mol
• Exact Mass: 705.44
• IUPAC Name: benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CCCCCCCCNC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C39H56FN7O4/c1-39(2,3)51-37(48)41-22-12-7-5-6-8-13-23-47(38(49)50-27-29-14-10-9-11-15-29)31-20-18-30(19-21-31)44-36-42-26-33(40)35(45-36)32-25-43-46(4)34(32)24-28-16-17-28/h9-11,14-15,25-26,28,30-31H,5-8,12-13,16-24,27H2,1-4H3,(H,41,48)(H,42,44,45)
• InChIKey: IMPOFFWCMGNQKH-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.92
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate?

The IUPAC name of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate (CID 175690788) is benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate?

The canonical SMILES for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(CCCCCCCCNC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate?

The InChIKey is IMPOFFWCMGNQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56FN7O4/c1-39(2,3)51-37(48)41-22-12-7-5-6-8-13-23-47(38(49)50-27-29-14-10-9-11-15-29)31-20-18-30(19-21-31)44-36-42-26-33(40)35(45-36)32-25-43-46(4)34(32)24-28-16-17-28/h9-11,14-15,25-26,28,30-31H,5-8,12-13,16-24,27H2,1-4H3,(H,41,48)(H,42,44,45).

What are the key properties of benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate?

benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate has a molecular weight of 705.92 g/mol, XLogP of 8.20, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-N-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]carbamate is sourced from PubChem (CID 175690788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).