N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide

C35H36IN7O3 — CID 134426963

About N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide

N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide (PubChem CID 134426963) has the molecular formula C35H36IN7O3 and a molecular weight of 729.62 g/mol. Its IUPAC name is N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide
• PubChem CID: 134426963
• Molecular Formula: C35H36IN7O3
• Molecular Weight: 729.62 g/mol
• Exact Mass: 729.19
• IUPAC Name: N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide
• SMILES: CCCC(I)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCCC4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C35H36IN7O3/c1-3-8-28(36)30-22-33(43(41-30)24-13-11-23(2)12-14-24)40-34(44)38-29-15-16-31(27-10-5-4-9-26(27)29)46-25-17-18-37-32(21-25)39-35(45)42-19-6-7-20-42/h4-5,9-18,21-22,28H,3,6-8,19-20H2,1-2H3,(H,37,39,45)(H2,38,40,44)
• InChIKey: IRMBMUVYGKVSGP-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.62
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide (CID 134426963) is N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide is CCCC(I)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCCC4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.

What is the InChIKey of N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide?

The InChIKey is IRMBMUVYGKVSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36IN7O3/c1-3-8-28(36)30-22-33(43(41-30)24-13-11-23(2)12-14-24)40-34(44)38-29-15-16-31(27-10-5-4-9-26(27)29)46-25-17-18-37-32(21-25)39-35(45)42-19-6-7-20-42/h4-5,9-18,21-22,28H,3,6-8,19-20H2,1-2H3,(H,37,39,45)(H2,38,40,44).

What are the key properties of N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide?

N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide has a molecular weight of 729.62 g/mol, XLogP of 9.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 134426963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).