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

IUPAC5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCCC5)c(N)c4C#N)cc3)c2)s1
InChIInChI=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
InChIKeyCPHOEHIXXVKUNN-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.38
Rot. Bonds9

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 Name5-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 CID90075705
Molecular FormulaC27H27FN6O2S
Molecular Weight518.62 g/mol
Exact Mass518.19
IUPAC Name5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCCC5)c(N)c4C#N)cc3)c2)s1
InChIInChI=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
InChIKeyCPHOEHIXXVKUNN-UHFFFAOYSA-N
XLogP5.38
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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).