5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile

C27H27FN6O2S — CID 90075705

About 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile

5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile (PubChem CID 90075705) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile
• PubChem CID: 90075705
• Molecular Formula: C27H27FN6O2S
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.19
• IUPAC Name: 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCCC5)c(N)c4C#N)cc3)c2)s1
• InChI: InChI=1S/C27H27FN6O2S/c1-18-31-16-24(37-18)17-35-22-12-20(28)13-23(14-22)36-21-6-4-19(5-7-21)26-25(15-29)27(30)34(32-26)11-10-33-8-2-3-9-33/h4-7,12-14,16H,2-3,8-11,17,30H2,1H3
• InChIKey: CPHOEHIXXVKUNN-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile (CID 90075705) is 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCCC5)c(N)c4C#N)cc3)c2)s1.

What is the InChIKey of 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile?

The InChIKey is CPHOEHIXXVKUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2S/c1-18-31-16-24(37-18)17-35-22-12-20(28)13-23(14-22)36-21-6-4-19(5-7-21)26-25(15-29)27(30)34(32-26)11-10-33-8-2-3-9-33/h4-7,12-14,16H,2-3,8-11,17,30H2,1H3.

What are the key properties of 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile?

5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile has a molecular weight of 518.62 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 90075705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).