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

C29H34ClF3N4O4 — CID 154636193

About 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(cyclopropyloxymethyl)-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-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636193) has the molecular formula C29H34ClF3N4O4 and a molecular weight of 595.06 g/mol. Its IUPAC name is 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(cyclopropyloxymethyl)-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-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• PubChem CID: 154636193
• Molecular Formula: C29H34ClF3N4O4
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.22
• IUPAC Name: 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
• SMILES: CC1(O)CC(n2ncc(-c3[nH]cc(-c4cccc(OCCN5CCOCC5)c4Cl)c3COC3CC3)c2C(F)(F)F)C1
• InChI: InChI=1S/C29H34ClF3N4O4/c1-28(38)13-18(14-28)37-27(29(31,32)33)22(16-35-37)26-23(17-41-19-5-6-19)21(15-34-26)20-3-2-4-24(25(20)30)40-12-9-36-7-10-39-11-8-36/h2-4,15-16,18-19,34,38H,5-14,17H2,1H3
• InChIKey: OSNHVEPAGKGHEZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 84.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	5.69
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-(cyclopropyloxymethyl)-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-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636193) is 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(cyclopropyloxymethyl)-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-(cyclopropyloxymethyl)-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-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(n2ncc(-c3[nH]cc(-c4cccc(OCCN5CCOCC5)c4Cl)c3COC3CC3)c2C(F)(F)F)C1.

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

The InChIKey is OSNHVEPAGKGHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O4/c1-28(38)13-18(14-28)37-27(29(31,32)33)22(16-35-37)26-23(17-41-19-5-6-19)21(15-34-26)20-3-2-4-24(25(20)30)40-12-9-36-7-10-39-11-8-36/h2-4,15-16,18-19,34,38H,5-14,17H2,1H3.

What are the key properties of 3-[4-[4-[2-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-(cyclopropyloxymethyl)-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-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 595.06 g/mol, XLogP of 5.69, 10 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-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).