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

C31H30FN5O7 — CID 89436584

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

dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate (PubChem CID 89436584) has the molecular formula C31H30FN5O7 and a molecular weight of 603.61 g/mol. Its IUPAC name is dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate
• PubChem CID: 89436584
• Molecular Formula: C31H30FN5O7
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.21
• IUPAC Name: dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate
• SMILES: COC(=O)CC[C@H](NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1)C(=O)OC
• InChI: InChI=1S/C31H30FN5O7/c1-18-5-4-6-20(13-18)35-31(41)37-24-8-7-21(15-23(24)32)44-22-11-12-33-27(16-22)26-14-19(17-34-26)29(39)36-25(30(40)43-3)9-10-28(38)42-2/h4-8,11-17,25,34H,9-10H2,1-3H3,(H,36,39)(H2,35,37,41)/t25-/m0/s1
• InChIKey: FPOQKUYKLUQNIT-VWLOTQADSA-N
• XLogP: 5.19
• TPSA: 160.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate (CID 89436584) is dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate.

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

The canonical SMILES for dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1)C(=O)OC.

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

The InChIKey is FPOQKUYKLUQNIT-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30FN5O7/c1-18-5-4-6-20(13-18)35-31(41)37-24-8-7-21(15-23(24)32)44-22-11-12-33-27(16-22)26-14-19(17-34-26)29(39)36-25(30(40)43-3)9-10-28(38)42-2/h4-8,11-17,25,34H,9-10H2,1-3H3,(H,36,39)(H2,35,37,41)/t25-/m0/s1.

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

dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate has a molecular weight of 603.61 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate is sourced from PubChem (CID 89436584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).