1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one

C26H22F4N4O4 — CID 59437306

IUPAC1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one
SMILESCn1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(O)CO)c2c1=O
InChIInChI=1S/C26H22F4N4O4/c1-32-9-8-20-21(13-33(12-19(36)14-35)23(20)24(32)37)25(38,26(28,29)30)16-2-7-22-15(10-16)11-31-34(22)18-5-3-17(27)4-6-18/h2-11,13,19,35-36,38H,12,14H2,1H3
InChIKeyHJKLZDBUYPFUFY-UHFFFAOYSA-N
MW530.48 g/mol
LogP2.97
Rot. Bonds6

About 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one

1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one (PubChem CID 59437306) has the molecular formula C26H22F4N4O4 and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one
PubChem CID59437306
Molecular FormulaC26H22F4N4O4
Molecular Weight530.48 g/mol
Exact Mass530.16
IUPAC Name1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one
SMILESCn1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(O)CO)c2c1=O
InChIInChI=1S/C26H22F4N4O4/c1-32-9-8-20-21(13-33(12-19(36)14-35)23(20)24(32)37)25(38,26(28,29)30)16-2-7-22-15(10-16)11-31-34(22)18-5-3-17(27)4-6-18/h2-11,13,19,35-36,38H,12,14H2,1H3
InChIKeyHJKLZDBUYPFUFY-UHFFFAOYSA-N
XLogP2.97
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one (CID 59437306) is 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one is Cn1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)cn(CC(O)CO)c2c1=O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is HJKLZDBUYPFUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O4/c1-32-9-8-20-21(13-33(12-19(36)14-35)23(20)24(32)37)25(38,26(28,29)30)16-2-7-22-15(10-16)11-31-34(22)18-5-3-17(27)4-6-18/h2-11,13,19,35-36,38H,12,14H2,1H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one?
1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 530.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 59437306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).