dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate

C32H32FN5O7 — CID 123615696

About dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate

dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate (PubChem CID 123615696) has the molecular formula C32H32FN5O7 and a molecular weight of 617.63 g/mol. Its IUPAC name is dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate.

Molecular Properties

• Compound Name: dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate
• PubChem CID: 123615696
• Molecular Formula: C32H32FN5O7
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.23
• IUPAC Name: dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate
• SMILES: COC(=O)CCC(CC(=O)OC)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
• InChI: InChI=1S/C32H32FN5O7/c1-19-4-10-25(33)26(14-19)38-32(42)37-21-5-8-23(9-6-21)45-24-12-13-34-28(17-24)27-15-20(18-35-27)31(41)36-22(16-30(40)44-3)7-11-29(39)43-2/h4-6,8-10,12-15,17-18,22,35H,7,11,16H2,1-3H3,(H,36,41)(H2,37,38,42)
• InChIKey: SETPYDGJTXBKRH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 160.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate?

The IUPAC name of dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate (CID 123615696) is dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate.

What is the SMILES notation for dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate?

The canonical SMILES for dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate is COC(=O)CCC(CC(=O)OC)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1.

What is the InChIKey of dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate?

The InChIKey is SETPYDGJTXBKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O7/c1-19-4-10-25(33)26(14-19)38-32(42)37-21-5-8-23(9-6-21)45-24-12-13-34-28(17-24)27-15-20(18-35-27)31(41)36-22(16-30(40)44-3)7-11-29(39)43-2/h4-6,8-10,12-15,17-18,22,35H,7,11,16H2,1-3H3,(H,36,41)(H2,37,38,42).

What are the key properties of dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate?

dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate has a molecular weight of 617.63 g/mol, XLogP of 5.58, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate is sourced from PubChem (CID 123615696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).