4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one

C20H19F2N5O — CID 59136212

IUPAC4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1cccc(F)c1F
InChIInChI=1S/C20H19F2N5O/c21-16-5-1-4-13(18(16)22)14(6-7-23)20(28)27-10-15-17(11-27)25-26-19(15)12-3-2-8-24-9-12/h1-5,8-9,14H,6-7,10-11,23H2,(H,25,26)
InChIKeyIFGIHUCZPQEEPW-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.72
Rot. Bonds5

About 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one

4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one (PubChem CID 59136212) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one
PubChem CID59136212
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1cccc(F)c1F
InChIInChI=1S/C20H19F2N5O/c21-16-5-1-4-13(18(16)22)14(6-7-23)20(28)27-10-15-17(11-27)25-26-19(15)12-3-2-8-24-9-12/h1-5,8-9,14H,6-7,10-11,23H2,(H,25,26)
InChIKeyIFGIHUCZPQEEPW-UHFFFAOYSA-N
XLogP2.72
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?
The IUPAC name of 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one (CID 59136212) is 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one.
What is the SMILES notation for 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?
The canonical SMILES for 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one is NCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1cccc(F)c1F.
What is the InChIKey of 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?
The InChIKey is IFGIHUCZPQEEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O/c21-16-5-1-4-13(18(16)22)14(6-7-23)20(28)27-10-15-17(11-27)25-26-19(15)12-3-2-8-24-9-12/h1-5,8-9,14H,6-7,10-11,23H2,(H,25,26).
What are the key properties of 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?
4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one has a molecular weight of 383.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one is sourced from PubChem (CID 59136212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).