2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

C27H25ClF3N3O4 — CID 164549926

About 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 164549926) has the molecular formula C27H25ClF3N3O4 and a molecular weight of 547.96 g/mol. Its IUPAC name is 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 164549926
• Molecular Formula: C27H25ClF3N3O4
• Molecular Weight: 547.96 g/mol
• Exact Mass: 547.15
• IUPAC Name: 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
• SMILES: CC[C@H](C)n1c(CCOc2cc(Cl)cc(C#N)c2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
• InChI: InChI=1S/C27H25ClF3N3O4/c1-3-16(2)34-20(8-9-38-21-11-18(15-32)10-19(28)14-21)5-7-24(34)26(37)33-23-12-17(13-25(35)36)4-6-22(23)27(29,30)31/h4-7,10-12,14,16H,3,8-9,13H2,1-2H3,(H,33,37)(H,35,36)/t16-/m0/s1
• InChIKey: BYDWOJQVRDIIAR-INIZCTEOSA-N
• XLogP: 6.50
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.96
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (CID 164549926) is 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is CC[C@H](C)n1c(CCOc2cc(Cl)cc(C#N)c2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F.

What is the InChIKey of 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is BYDWOJQVRDIIAR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25ClF3N3O4/c1-3-16(2)34-20(8-9-38-21-11-18(15-32)10-19(28)14-21)5-7-24(34)26(37)33-23-12-17(13-25(35)36)4-6-22(23)27(29,30)31/h4-7,10-12,14,16H,3,8-9,13H2,1-2H3,(H,33,37)(H,35,36)/t16-/m0/s1.

What are the key properties of 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?

2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 547.96 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-(3-chloro-5-cyanophenoxy)ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 164549926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).