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

C24H22FN5O2S — CID 90076853

IUPAC4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-n4nc(C(C)C)c(N)c4C#N)cc3)c2)s1
InChIInChI=1S/C24H22FN5O2S/c1-14(2)24-23(27)22(11-26)30(29-24)17-4-6-18(7-5-17)32-20-9-16(25)8-19(10-20)31-13-21-12-28-15(3)33-21/h4-10,12,14H,13,27H2,1-3H3
InChIKeySVMPVIIFCOKNCM-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.72
Rot. Bonds7

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

4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile (PubChem CID 90076853) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile
PubChem CID90076853
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-n4nc(C(C)C)c(N)c4C#N)cc3)c2)s1
InChIInChI=1S/C24H22FN5O2S/c1-14(2)24-23(27)22(11-26)30(29-24)17-4-6-18(7-5-17)32-20-9-16(25)8-19(10-20)31-13-21-12-28-15(3)33-21/h4-10,12,14H,13,27H2,1-3H3
InChIKeySVMPVIIFCOKNCM-UHFFFAOYSA-N
XLogP5.72
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile?
The IUPAC name of 4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile (CID 90076853) is 4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile?
The canonical SMILES for 4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile is Cc1ncc(COc2cc(F)cc(Oc3ccc(-n4nc(C(C)C)c(N)c4C#N)cc3)c2)s1.
What is the InChIKey of 4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile?
The InChIKey is SVMPVIIFCOKNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-14(2)24-23(27)22(11-26)30(29-24)17-4-6-18(7-5-17)32-20-9-16(25)8-19(10-20)31-13-21-12-28-15(3)33-21/h4-10,12,14H,13,27H2,1-3H3.
What are the key properties of 4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile?
4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile has a molecular weight of 463.54 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-5-propan-2-ylpyrazole-3-carbonitrile is sourced from PubChem (CID 90076853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).