4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one

C25H22F4N4O — CID 25206616

IUPAC4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C25H22F4N4O/c26-22-15-19(25(27,28)29)3-5-21(22)17-7-10-32(24(34)14-17)20-4-6-23-18(13-20)16-30-33(23)12-11-31-8-1-2-9-31/h3-7,10,13-16H,1-2,8-9,11-12H2
InChIKeyBMPZHHBMACYXKS-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.11
Rot. Bonds5

About 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one

4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one (PubChem CID 25206616) has the molecular formula C25H22F4N4O and a molecular weight of 470.47 g/mol. Its IUPAC name is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one
PubChem CID25206616
Molecular FormulaC25H22F4N4O
Molecular Weight470.47 g/mol
Exact Mass470.17
IUPAC Name4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C25H22F4N4O/c26-22-15-19(25(27,28)29)3-5-21(22)17-7-10-32(24(34)14-17)20-4-6-23-18(13-20)16-30-33(23)12-11-31-8-1-2-9-31/h3-7,10,13-16H,1-2,8-9,11-12H2
InChIKeyBMPZHHBMACYXKS-UHFFFAOYSA-N
XLogP5.11
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one?
The IUPAC name of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one (CID 25206616) is 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one.
What is the SMILES notation for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one?
The canonical SMILES for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one is O=c1cc(-c2ccc(C(F)(F)F)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1.
What is the InChIKey of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one?
The InChIKey is BMPZHHBMACYXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O/c26-22-15-19(25(27,28)29)3-5-21(22)17-7-10-32(24(34)14-17)20-4-6-23-18(13-20)16-30-33(23)12-11-31-8-1-2-9-31/h3-7,10,13-16H,1-2,8-9,11-12H2.
What are the key properties of 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one?
4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one has a molecular weight of 470.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one is sourced from PubChem (CID 25206616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).