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

C23H16F4N4O2 — CID 59437198

IUPAC6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c[nH]c2c1=O
InChIInChI=1S/C23H16F4N4O2/c1-30-9-8-17-18(12-28-20(17)21(30)32)22(33,23(25,26)27)14-2-7-19-13(10-14)11-29-31(19)16-5-3-15(24)4-6-16/h2-12,28,33H,1H3
InChIKeyJCLLKFQSHMKQSO-UHFFFAOYSA-N
MW456.40 g/mol
LogP4.14
Rot. Bonds3

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

6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 59437198) has the molecular formula C23H16F4N4O2 and a molecular weight of 456.40 g/mol. Its IUPAC name is 6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID59437198
Molecular FormulaC23H16F4N4O2
Molecular Weight456.40 g/mol
Exact Mass456.12
IUPAC Name6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c[nH]c2c1=O
InChIInChI=1S/C23H16F4N4O2/c1-30-9-8-17-18(12-28-20(17)21(30)32)22(33,23(25,26)27)14-2-7-19-13(10-14)11-29-31(19)16-5-3-15(24)4-6-16/h2-12,28,33H,1H3
InChIKeyJCLLKFQSHMKQSO-UHFFFAOYSA-N
XLogP4.14
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 59437198) is 6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1ccc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c[nH]c2c1=O.
What is the InChIKey of 6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is JCLLKFQSHMKQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O2/c1-30-9-8-17-18(12-28-20(17)21(30)32)22(33,23(25,26)27)14-2-7-19-13(10-14)11-29-31(19)16-5-3-15(24)4-6-16/h2-12,28,33H,1H3.
What are the key properties of 6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 456.40 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 59437198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).