3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

C27H32ClF3N4O4 — CID 154636231

About 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636231) has the molecular formula C27H32ClF3N4O4 and a molecular weight of 569.02 g/mol. Its IUPAC name is 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• PubChem CID: 154636231
• Molecular Formula: C27H32ClF3N4O4
• Molecular Weight: 569.02 g/mol
• Exact Mass: 568.21
• IUPAC Name: 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• SMILES: COCc1c(-c2cccc(OCCN3CCOCC3)c2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F
• InChI: InChI=1S/C27H32ClF3N4O4/c1-26(36)12-17(13-26)35-25(27(29,30)31)20(15-33-35)24-21(16-37-2)19(14-32-24)18-4-3-5-22(23(18)28)39-11-8-34-6-9-38-10-7-34/h3-5,14-15,17,32,36H,6-13,16H2,1-2H3
• InChIKey: OTFAPAPKDXIVFZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 84.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.02
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The IUPAC name of 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636231) is 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

What is the SMILES notation for 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The canonical SMILES for 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is COCc1c(-c2cccc(OCCN3CCOCC3)c2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F.

What is the InChIKey of 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

The InChIKey is OTFAPAPKDXIVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N4O4/c1-26(36)12-17(13-26)35-25(27(29,30)31)20(15-33-35)24-21(16-37-2)19(14-32-24)18-4-3-5-22(23(18)28)39-11-8-34-6-9-38-10-7-34/h3-5,14-15,17,32,36H,6-13,16H2,1-2H3.

What are the key properties of 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?

3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 569.02 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).