2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

C22H18ClFN4O2 — CID 25123906

IUPAC2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4ccc(F)cc4)c3c2Cl)c1
InChIInChI=1S/C22H18ClFN4O2/c1-28(2)22(30)20(29)14-7-13(8-25-9-14)17-11-27-21-18(19(17)23)16(10-26-21)12-3-5-15(24)6-4-12/h3-11,20,29H,1-2H3,(H,26,27)
InChIKeyFYNQRNWBDMMRGC-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.21
Rot. Bonds4

About 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (PubChem CID 25123906) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
PubChem CID25123906
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4ccc(F)cc4)c3c2Cl)c1
InChIInChI=1S/C22H18ClFN4O2/c1-28(2)22(30)20(29)14-7-13(8-25-9-14)17-11-27-21-18(19(17)23)16(10-26-21)12-3-5-15(24)6-4-12/h3-11,20,29H,1-2H3,(H,26,27)
InChIKeyFYNQRNWBDMMRGC-UHFFFAOYSA-N
XLogP4.21
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
The IUPAC name of 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (CID 25123906) is 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is CN(C)C(=O)C(O)c1cncc(-c2cnc3[nH]cc(-c4ccc(F)cc4)c3c2Cl)c1.
What is the InChIKey of 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
The InChIKey is FYNQRNWBDMMRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-28(2)22(30)20(29)14-7-13(8-25-9-14)17-11-27-21-18(19(17)23)16(10-26-21)12-3-5-15(24)6-4-12/h3-11,20,29H,1-2H3,(H,26,27).
What are the key properties of 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide has a molecular weight of 424.86 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is sourced from PubChem (CID 25123906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).