[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone

C25H22ClFN4O2 — CID 126651408

IUPAC[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(OCc2[nH]nc3ncccc23)c(-c2cc(C(=O)N3CCCC3)ccc2F)cc1Cl
InChIInChI=1S/C25H22ClFN4O2/c1-15-11-23(33-14-22-17-5-4-8-28-24(17)30-29-22)19(13-20(15)26)18-12-16(6-7-21(18)27)25(32)31-9-2-3-10-31/h4-8,11-13H,2-3,9-10,14H2,1H3,(H,28,29,30)
InChIKeyHXYBFHRVAKKOIQ-UHFFFAOYSA-N
MW464.93 g/mol
LogP5.54
Rot. Bonds5

About [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone

[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 126651408) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID126651408
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(OCc2[nH]nc3ncccc23)c(-c2cc(C(=O)N3CCCC3)ccc2F)cc1Cl
InChIInChI=1S/C25H22ClFN4O2/c1-15-11-23(33-14-22-17-5-4-8-28-24(17)30-29-22)19(13-20(15)26)18-12-16(6-7-21(18)27)25(32)31-9-2-3-10-31/h4-8,11-13H,2-3,9-10,14H2,1H3,(H,28,29,30)
InChIKeyHXYBFHRVAKKOIQ-UHFFFAOYSA-N
XLogP5.54
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 71508937
CID 71508937
CID 126650791
CID 126650791
CID 71510230
CID 71510230
CID 71510627
CID 71510627
CID 89420654
CID 89420654
CID 89420672
CID 89420672
CID 89420687
CID 89420687
CID 89420706
CID 89420706
CID 89420708
CID 89420708
CID 89420854
CID 89420854
CID 89420915
CID 89420915
CID 126650183
CID 126650183

Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone (CID 126651408) is [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone is Cc1cc(OCc2[nH]nc3ncccc23)c(-c2cc(C(=O)N3CCCC3)ccc2F)cc1Cl.
What is the InChIKey of [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HXYBFHRVAKKOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-15-11-23(33-14-22-17-5-4-8-28-24(17)30-29-22)19(13-20(15)26)18-12-16(6-7-21(18)27)25(32)31-9-2-3-10-31/h4-8,11-13H,2-3,9-10,14H2,1H3,(H,28,29,30).
What are the key properties of [3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 464.93 g/mol, XLogP of 5.54, 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[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 126651408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).