2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid

C30H29FN6O7 — CID 174656993

About 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid

2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid (PubChem CID 174656993) has the molecular formula C30H29FN6O7 and a molecular weight of 604.60 g/mol. Its IUPAC name is 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid
• PubChem CID: 174656993
• Molecular Formula: C30H29FN6O7
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.21
• IUPAC Name: 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid
• SMILES: NCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(CCC(=O)O)C(=O)O)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C30H29FN6O7/c31-23-7-1-17(14-32)11-24(23)37-30(43)36-20-3-5-21(6-4-20)44-22-9-10-33-26(13-22)25-12-19(16-34-25)28(40)35-15-18(29(41)42)2-8-27(38)39/h1,3-7,9-13,16,18,34H,2,8,14-15,32H2,(H,35,40)(H,38,39)(H,41,42)(H2,36,37,43)
• InChIKey: KNZYKVJFEFNTQG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 208.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid?

The IUPAC name of 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid (CID 174656993) is 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid.

What is the SMILES notation for 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid?

The canonical SMILES for 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid is NCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(CCC(=O)O)C(=O)O)c[nH]4)c3)cc2)c1.

What is the InChIKey of 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid?

The InChIKey is KNZYKVJFEFNTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O7/c31-23-7-1-17(14-32)11-24(23)37-30(43)36-20-3-5-21(6-4-20)44-22-9-10-33-26(13-22)25-12-19(16-34-25)28(40)35-15-18(29(41)42)2-8-27(38)39/h1,3-7,9-13,16,18,34H,2,8,14-15,32H2,(H,35,40)(H,38,39)(H,41,42)(H2,36,37,43).

What are the key properties of 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid?

2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid has a molecular weight of 604.60 g/mol, XLogP of 4.41, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid is sourced from PubChem (CID 174656993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).