1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one

C17H15ClFN5O — CID 167848328

IUPAC1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one
SMILESCn1ncc2c(NC3CCN(c4ccc(Cl)c(F)c4)C3=O)ccnc21
InChIInChI=1S/C17H15ClFN5O/c1-23-16-11(9-21-23)14(4-6-20-16)22-15-5-7-24(17(15)25)10-2-3-12(18)13(19)8-10/h2-4,6,8-9,15H,5,7H2,1H3,(H,20,22)
InChIKeyDRCRIQJOPTVWOL-UHFFFAOYSA-N
MW359.79 g/mol
LogP2.98
Rot. Bonds3

About 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one

1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one (PubChem CID 167848328) has the molecular formula C17H15ClFN5O and a molecular weight of 359.79 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one
PubChem CID167848328
Molecular FormulaC17H15ClFN5O
Molecular Weight359.79 g/mol
Exact Mass359.09
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one
SMILESCn1ncc2c(NC3CCN(c4ccc(Cl)c(F)c4)C3=O)ccnc21
InChIInChI=1S/C17H15ClFN5O/c1-23-16-11(9-21-23)14(4-6-20-16)22-15-5-7-24(17(15)25)10-2-3-12(18)13(19)8-10/h2-4,6,8-9,15H,5,7H2,1H3,(H,20,22)
InChIKeyDRCRIQJOPTVWOL-UHFFFAOYSA-N
XLogP2.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one (CID 167848328) is 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one is Cn1ncc2c(NC3CCN(c4ccc(Cl)c(F)c4)C3=O)ccnc21.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is DRCRIQJOPTVWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O/c1-23-16-11(9-21-23)14(4-6-20-16)22-15-5-7-24(17(15)25)10-2-3-12(18)13(19)8-10/h2-4,6,8-9,15H,5,7H2,1H3,(H,20,22).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one?
1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 359.79 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 167848328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).