tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid

C31H31F2N5O5 — CID 71541784

About tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid

tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid (PubChem CID 71541784) has the molecular formula C31H31F2N5O5 and a molecular weight of 591.62 g/mol. Its IUPAC name is tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid
• PubChem CID: 71541784
• Molecular Formula: C31H31F2N5O5
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.23
• IUPAC Name: tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid
• SMILES: Cc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCCN(C(=O)O)C(C)(C)C)c[nH]4)c3)c2)c1
• InChI: InChI=1S/C31H31F2N5O5/c1-18-5-7-22(32)24(13-18)37-29(40)19-6-8-23(33)27(15-19)43-21-9-10-34-26(16-21)25-14-20(17-36-25)28(39)35-11-12-38(30(41)42)31(2,3)4/h5-10,13-17,36H,11-12H2,1-4H3,(H,35,39)(H,37,40)(H,41,42)
• InChIKey: ABXAULDOXOIIII-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 136.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid?

The IUPAC name of tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid (CID 71541784) is tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid?

The canonical SMILES for tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid is Cc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCCN(C(=O)O)C(C)(C)C)c[nH]4)c3)c2)c1.

What is the InChIKey of tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid?

The InChIKey is ABXAULDOXOIIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O5/c1-18-5-7-22(32)24(13-18)37-29(40)19-6-8-23(33)27(15-19)43-21-9-10-34-26(16-21)25-14-20(17-36-25)28(39)35-11-12-38(30(41)42)31(2,3)4/h5-10,13-17,36H,11-12H2,1-4H3,(H,35,39)(H,37,40)(H,41,42).

What are the key properties of tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid?

tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid has a molecular weight of 591.62 g/mol, XLogP of 6.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 71541784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).