3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide

C23H20ClFN4O2 — CID 126651210

IUPAC3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide
SMILESCc1cc(OCc2[nH]nc3cccnc23)c(-c2cc(C(=O)N(C)C)ccc2F)cc1Cl
InChIInChI=1S/C23H20ClFN4O2/c1-13-9-21(31-12-20-22-19(27-28-20)5-4-8-26-22)16(11-17(13)24)15-10-14(6-7-18(15)25)23(30)29(2)3/h4-11H,12H2,1-3H3,(H,27,28)
InChIKeyDLOJESMDLGOBRQ-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.01
Rot. Bonds5

About 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide

3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide (PubChem CID 126651210) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide
PubChem CID126651210
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide
SMILESCc1cc(OCc2[nH]nc3cccnc23)c(-c2cc(C(=O)N(C)C)ccc2F)cc1Cl
InChIInChI=1S/C23H20ClFN4O2/c1-13-9-21(31-12-20-22-19(27-28-20)5-4-8-26-22)16(11-17(13)24)15-10-14(6-7-18(15)25)23(30)29(2)3/h4-11H,12H2,1-3H3,(H,27,28)
InChIKeyDLOJESMDLGOBRQ-UHFFFAOYSA-N
XLogP5.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide (CID 126651210) is 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide is Cc1cc(OCc2[nH]nc3cccnc23)c(-c2cc(C(=O)N(C)C)ccc2F)cc1Cl.
What is the InChIKey of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide?
The InChIKey is DLOJESMDLGOBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-13-9-21(31-12-20-22-19(27-28-20)5-4-8-26-22)16(11-17(13)24)15-10-14(6-7-18(15)25)23(30)29(2)3/h4-11H,12H2,1-3H3,(H,27,28).
What are the key properties of 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide?
3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide has a molecular weight of 438.89 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-methyl-2-(2H-pyrazolo[4,3-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 126651210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).