[5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol

C25H17ClF2N4O2 — CID 25124233

IUPAC[5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol
SMILESCOc1ccc(F)cc1-c1c[nH]c2ncc(-c3cncc(C(O)c4ncccc4F)c3)c(Cl)c12
InChIInChI=1S/C25H17ClF2N4O2/c1-34-20-5-4-15(27)8-16(20)18-12-32-25-21(18)22(26)17(11-31-25)13-7-14(10-29-9-13)24(33)23-19(28)3-2-6-30-23/h2-12,24,33H,1H3,(H,31,32)
InChIKeyGENQIUJWAOTRRC-UHFFFAOYSA-N
MW478.89 g/mol
LogP5.71
Rot. Bonds5

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

[5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol (PubChem CID 25124233) has the molecular formula C25H17ClF2N4O2 and a molecular weight of 478.89 g/mol. Its IUPAC name is [5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol.

Molecular Properties

Compound Name[5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol
PubChem CID25124233
Molecular FormulaC25H17ClF2N4O2
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name[5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol
SMILESCOc1ccc(F)cc1-c1c[nH]c2ncc(-c3cncc(C(O)c4ncccc4F)c3)c(Cl)c12
InChIInChI=1S/C25H17ClF2N4O2/c1-34-20-5-4-15(27)8-16(20)18-12-32-25-21(18)22(26)17(11-31-25)13-7-14(10-29-9-13)24(33)23-19(28)3-2-6-30-23/h2-12,24,33H,1H3,(H,31,32)
InChIKeyGENQIUJWAOTRRC-UHFFFAOYSA-N
XLogP5.71
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol?
The IUPAC name of [5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol (CID 25124233) is [5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol.
What is the SMILES notation for [5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol?
The canonical SMILES for [5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol is COc1ccc(F)cc1-c1c[nH]c2ncc(-c3cncc(C(O)c4ncccc4F)c3)c(Cl)c12.
What is the InChIKey of [5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol?
The InChIKey is GENQIUJWAOTRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O2/c1-34-20-5-4-15(27)8-16(20)18-12-32-25-21(18)22(26)17(11-31-25)13-7-14(10-29-9-13)24(33)23-19(28)3-2-6-30-23/h2-12,24,33H,1H3,(H,31,32).
What are the key properties of [5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol?
[5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol has a molecular weight of 478.89 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol is sourced from PubChem (CID 25124233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).