2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide

C30H39F4N5O3 — CID 123644089

About 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide

2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide (PubChem CID 123644089) has the molecular formula C30H39F4N5O3 and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide
• PubChem CID: 123644089
• Molecular Formula: C30H39F4N5O3
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.30
• IUPAC Name: 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide
• SMILES: NC(=O)C1(CCC(O)c2ccc(-c3cnc(OCC4CCN(CC5(C(F)(F)F)CCC5)CC4)cn3)cc2F)CCCN1
• InChI: InChI=1S/C30H39F4N5O3/c31-23-15-21(3-4-22(23)25(40)5-11-29(27(35)41)10-2-12-38-29)24-16-37-26(17-36-24)42-18-20-6-13-39(14-7-20)19-28(8-1-9-28)30(32,33)34/h3-4,15-17,20,25,38,40H,1-2,5-14,18-19H2,(H2,35,41)
• InChIKey: SSVWTDBNHDLVEB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide?

The IUPAC name of 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide (CID 123644089) is 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide is NC(=O)C1(CCC(O)c2ccc(-c3cnc(OCC4CCN(CC5(C(F)(F)F)CCC5)CC4)cn3)cc2F)CCCN1.

What is the InChIKey of 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide?

The InChIKey is SSVWTDBNHDLVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F4N5O3/c31-23-15-21(3-4-22(23)25(40)5-11-29(27(35)41)10-2-12-38-29)24-16-37-26(17-36-24)42-18-20-6-13-39(14-7-20)19-28(8-1-9-28)30(32,33)34/h3-4,15-17,20,25,38,40H,1-2,5-14,18-19H2,(H2,35,41).

What are the key properties of 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide?

2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-3-hydroxypropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123644089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).