5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide

C27H26FN5O4 — CID 51001203

About 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide

5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide (PubChem CID 51001203) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 51001203
• Molecular Formula: C27H26FN5O4
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCO)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C27H26FN5O4/c1-17-3-8-22(28)23(13-17)33-27(36)32-19-4-6-20(7-5-19)37-21-9-11-29-25(15-21)24-14-18(16-31-24)26(35)30-10-2-12-34/h3-9,11,13-16,31,34H,2,10,12H2,1H3,(H,30,35)(H2,32,33,36)
• InChIKey: IHGRRQDGJVUJSZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 128.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide (CID 51001203) is 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCO)c[nH]4)c3)cc2)c1.

What is the InChIKey of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide?

The InChIKey is IHGRRQDGJVUJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-17-3-8-22(28)23(13-17)33-27(36)32-19-4-6-20(7-5-19)37-21-9-11-29-25(15-21)24-14-18(16-31-24)26(35)30-10-2-12-34/h3-9,11,13-16,31,34H,2,10,12H2,1H3,(H,30,35)(H2,32,33,36).

What are the key properties of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide?

5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 5.07, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-hydroxypropyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 51001203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).