4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline

C27H23FN6 — CID 50938950

IUPAC4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3cn[nH]c3)cc21
InChIInChI=1S/C27H23FN6/c1-16-24(21-6-4-5-9-29-21)33-22-11-19(28)7-8-20(22)25(16)34-15-27(2,3)26-23(34)10-17(12-30-26)18-13-31-32-14-18/h4-14H,15H2,1-3H3,(H,31,32)
InChIKeyYMXMAWSGGPOFTA-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.96
Rot. Bonds3

About 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline

4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline (PubChem CID 50938950) has the molecular formula C27H23FN6 and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline.

Molecular Properties

Compound Name4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
PubChem CID50938950
Molecular FormulaC27H23FN6
Molecular Weight450.52 g/mol
Exact Mass450.20
IUPAC Name4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3cn[nH]c3)cc21
InChIInChI=1S/C27H23FN6/c1-16-24(21-6-4-5-9-29-21)33-22-11-19(28)7-8-20(22)25(16)34-15-27(2,3)26-23(34)10-17(12-30-26)18-13-31-32-14-18/h4-14H,15H2,1-3H3,(H,31,32)
InChIKeyYMXMAWSGGPOFTA-UHFFFAOYSA-N
XLogP5.96
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The IUPAC name of 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline (CID 50938950) is 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline.
What is the SMILES notation for 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The canonical SMILES for 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3cn[nH]c3)cc21.
What is the InChIKey of 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The InChIKey is YMXMAWSGGPOFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6/c1-16-24(21-6-4-5-9-29-21)33-22-11-19(28)7-8-20(22)25(16)34-15-27(2,3)26-23(34)10-17(12-30-26)18-13-31-32-14-18/h4-14H,15H2,1-3H3,(H,31,32).
What are the key properties of 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline has a molecular weight of 450.52 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline is sourced from PubChem (CID 50938950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).