7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

C23H17F3N4O — CID 162663527

IUPAC7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(CC(F)(F)F)C2
InChIInChI=1S/C23H17F3N4O/c1-13-6-15(7-17-11-30(12-23(24,25)26)22(31)20(13)17)16-8-18-19(10-29-21(18)28-9-16)14-2-4-27-5-3-14/h2-10H,11-12H2,1H3,(H,28,29)
InChIKeyKCBSUMCQPXLBJU-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.12
Rot. Bonds3

About 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one

7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (PubChem CID 162663527) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
PubChem CID162663527
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(CC(F)(F)F)C2
InChIInChI=1S/C23H17F3N4O/c1-13-6-15(7-17-11-30(12-23(24,25)26)22(31)20(13)17)16-8-18-19(10-29-21(18)28-9-16)14-2-4-27-5-3-14/h2-10H,11-12H2,1H3,(H,28,29)
InChIKeyKCBSUMCQPXLBJU-UHFFFAOYSA-N
XLogP5.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The IUPAC name of 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one (CID 162663527) is 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(CC(F)(F)F)C2.
What is the InChIKey of 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
The InChIKey is KCBSUMCQPXLBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-13-6-15(7-17-11-30(12-23(24,25)26)22(31)20(13)17)16-8-18-19(10-29-21(18)28-9-16)14-2-4-27-5-3-14/h2-10H,11-12H2,1H3,(H,28,29).
What are the key properties of 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one?
7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one has a molecular weight of 422.41 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one is sourced from PubChem (CID 162663527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).