[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid

C34H45FN8O6 — CID 146345249

About [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid (PubChem CID 146345249) has the molecular formula C34H45FN8O6 and a molecular weight of 680.78 g/mol. Its IUPAC name is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid
• PubChem CID: 146345249
• Molecular Formula: C34H45FN8O6
• Molecular Weight: 680.78 g/mol
• Exact Mass: 680.34
• IUPAC Name: [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CCCCCCCCNC(=O)Oc4ccc([N+](=O)[O-])cc4)C(=O)O)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C34H45FN8O6/c1-41-30(20-23-8-9-23)28(21-38-41)31-29(35)22-37-32(40-31)39-24-10-12-25(13-11-24)42(34(45)46)19-7-5-3-2-4-6-18-36-33(44)49-27-16-14-26(15-17-27)43(47)48/h14-17,21-25H,2-13,18-20H2,1H3,(H,36,44)(H,45,46)(H,37,39,40)
• InChIKey: GHEZWFVQJZRFMF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 177.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.78
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid?

The IUPAC name of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid (CID 146345249) is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid.

What is the SMILES notation for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid?

The canonical SMILES for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid is Cn1ncc(-c2nc(NC3CCC(N(CCCCCCCCNC(=O)Oc4ccc([N+](=O)[O-])cc4)C(=O)O)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid?

The InChIKey is GHEZWFVQJZRFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN8O6/c1-41-30(20-23-8-9-23)28(21-38-41)31-29(35)22-37-32(40-31)39-24-10-12-25(13-11-24)42(34(45)46)19-7-5-3-2-4-6-18-36-33(44)49-27-16-14-26(15-17-27)43(47)48/h14-17,21-25H,2-13,18-20H2,1H3,(H,36,44)(H,45,46)(H,37,39,40).

What are the key properties of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid?

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid has a molecular weight of 680.78 g/mol, XLogP of 6.71, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[8-[(4-nitrophenoxy)carbonylamino]octyl]carbamic acid is sourced from PubChem (CID 146345249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).