4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide

C28H30Cl2IN6O2- — CID 166167657

About 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide

4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 166167657) has the molecular formula C28H30Cl2IN6O2- and a molecular weight of 680.40 g/mol. Its IUPAC name is 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 166167657
• Molecular Formula: C28H30Cl2IN6O2-
• Molecular Weight: 680.40 g/mol
• Exact Mass: 679.09
• IUPAC Name: 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
• SMILES: Cc1ccccccc([I-]NC(=O)CN2CCC(NC(=O)c3[nH]ncc3Nc3c(Cl)cccc3Cl)CC2)cc1
• InChI: InChI=1S/C28H30Cl2IN6O2/c1-19-7-4-2-3-5-8-20(12-11-19)31-35-25(38)18-37-15-13-21(14-16-37)33-28(39)27-24(17-32-36-27)34-26-22(29)9-6-10-23(26)30/h2-12,17,21,34H,13-16,18H2,1H3,(H,32,36)(H,33,39)(H,35,38)/q-1/b3-2-,4-2-,5-3+,7-4-,8-5+,12-11-,19-7+,19-11+,20-8+,20-12+
• InChIKey: XLASJRSCTKQXJZ-BNAQKSQNSA-N
• XLogP: 2.08
• TPSA: 102.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.40
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide (CID 166167657) is 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide is Cc1ccccccc([I-]NC(=O)CN2CCC(NC(=O)c3[nH]ncc3Nc3c(Cl)cccc3Cl)CC2)cc1.

What is the InChIKey of 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is XLASJRSCTKQXJZ-BNAQKSQNSA-N. The full InChI is InChI=1S/C28H30Cl2IN6O2/c1-19-7-4-2-3-5-8-20(12-11-19)31-35-25(38)18-37-15-13-21(14-16-37)33-28(39)27-24(17-32-36-27)34-26-22(29)9-6-10-23(26)30/h2-12,17,21,34H,13-16,18H2,1H3,(H,32,36)(H,33,39)(H,35,38)/q-1/b3-2-,4-2-,5-3+,7-4-,8-5+,12-11-,19-7+,19-11+,20-8+,20-12+.

What are the key properties of 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide?

4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 680.40 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dichloroanilino)-N-[1-[2-[(4-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)iodanuidylamino]-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166167657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).