[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C23H17ClF2N2O4 — CID 58087665

IUPAC[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3cc(OC)c(OCc4ccc(Cl)cc4F)cc3F)c2c1
InChIInChI=1S/C23H17ClF2N2O4/c1-30-14-6-15-17(10-28-23(15)27-9-14)22(29)16-7-20(31-2)21(8-19(16)26)32-11-12-3-4-13(24)5-18(12)25/h3-10H,11H2,1-2H3,(H,27,28)
InChIKeyHFLUYBSVZKHVQD-UHFFFAOYSA-N
MW458.85 g/mol
LogP5.32
Rot. Bonds7

About [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58087665) has the molecular formula C23H17ClF2N2O4 and a molecular weight of 458.85 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58087665
Molecular FormulaC23H17ClF2N2O4
Molecular Weight458.85 g/mol
Exact Mass458.08
IUPAC Name[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOc1cnc2[nH]cc(C(=O)c3cc(OC)c(OCc4ccc(Cl)cc4F)cc3F)c2c1
InChIInChI=1S/C23H17ClF2N2O4/c1-30-14-6-15-17(10-28-23(15)27-9-14)22(29)16-7-20(31-2)21(8-19(16)26)32-11-12-3-4-13(24)5-18(12)25/h3-10H,11H2,1-2H3,(H,27,28)
InChIKeyHFLUYBSVZKHVQD-UHFFFAOYSA-N
XLogP5.32
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.85
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58087665) is [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COc1cnc2[nH]cc(C(=O)c3cc(OC)c(OCc4ccc(Cl)cc4F)cc3F)c2c1.
What is the InChIKey of [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is HFLUYBSVZKHVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O4/c1-30-14-6-15-17(10-28-23(15)27-9-14)22(29)16-7-20(31-2)21(8-19(16)26)32-11-12-3-4-13(24)5-18(12)25/h3-10H,11H2,1-2H3,(H,27,28).
What are the key properties of [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 458.85 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58087665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).