5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one

C27H27F2N5O — CID 146216736

IUPAC5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ccn(CCN6CCCC6)c5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C27H27F2N5O/c1-31-16-21-20(5-4-6-25(21)30-31)19-13-23(28)22(24(29)14-19)17-34-15-18-7-10-33(26(18)27(34)35)12-11-32-8-2-3-9-32/h4-7,10,13-14,16H,2-3,8-9,11-12,15,17H2,1H3
InChIKeyLXOXHYGZPKGURZ-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.57
Rot. Bonds6

About 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one

5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one (PubChem CID 146216736) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
PubChem CID146216736
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one
SMILESCn1cc2c(-c3cc(F)c(CN4Cc5ccn(CCN6CCCC6)c5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C27H27F2N5O/c1-31-16-21-20(5-4-6-25(21)30-31)19-13-23(28)22(24(29)14-19)17-34-15-18-7-10-33(26(18)27(34)35)12-11-32-8-2-3-9-32/h4-7,10,13-14,16H,2-3,8-9,11-12,15,17H2,1H3
InChIKeyLXOXHYGZPKGURZ-UHFFFAOYSA-N
XLogP4.57
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
The IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one (CID 146216736) is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one.
What is the SMILES notation for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
The canonical SMILES for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one is Cn1cc2c(-c3cc(F)c(CN4Cc5ccn(CCN6CCCC6)c5C4=O)c(F)c3)cccc2n1.
What is the InChIKey of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
The InChIKey is LXOXHYGZPKGURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-31-16-21-20(5-4-6-25(21)30-31)19-13-23(28)22(24(29)14-19)17-34-15-18-7-10-33(26(18)27(34)35)12-11-32-8-2-3-9-32/h4-7,10,13-14,16H,2-3,8-9,11-12,15,17H2,1H3.
What are the key properties of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one?
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one has a molecular weight of 475.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(2-pyrrolidin-1-ylethyl)-4H-pyrrolo[3,4-b]pyrrol-6-one is sourced from PubChem (CID 146216736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).