[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone

C25H24FN5O2 — CID 127251228

IUPAC[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(c3ccc4c(NCc5ccc(F)cc5)n[nH]c4n3)C2)c1
InChIInChI=1S/C25H24FN5O2/c1-33-20-4-2-3-17(13-20)25(32)31-12-11-18(15-31)22-10-9-21-23(29-30-24(21)28-22)27-14-16-5-7-19(26)8-6-16/h2-10,13,18H,11-12,14-15H2,1H3,(H2,27,28,29,30)
InChIKeyRLXCVKKENFJRPA-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.35
Rot. Bonds6

About [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone

[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 127251228) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID127251228
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(c3ccc4c(NCc5ccc(F)cc5)n[nH]c4n3)C2)c1
InChIInChI=1S/C25H24FN5O2/c1-33-20-4-2-3-17(13-20)25(32)31-12-11-18(15-31)22-10-9-21-23(29-30-24(21)28-22)27-14-16-5-7-19(26)8-6-16/h2-10,13,18H,11-12,14-15H2,1H3,(H2,27,28,29,30)
InChIKeyRLXCVKKENFJRPA-UHFFFAOYSA-N
XLogP4.35
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (CID 127251228) is [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC(c3ccc4c(NCc5ccc(F)cc5)n[nH]c4n3)C2)c1.
What is the InChIKey of [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is RLXCVKKENFJRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-33-20-4-2-3-17(13-20)25(32)31-12-11-18(15-31)22-10-9-21-23(29-30-24(21)28-22)27-14-16-5-7-19(26)8-6-16/h2-10,13,18H,11-12,14-15H2,1H3,(H2,27,28,29,30).
What are the key properties of [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
[3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 445.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(4-fluorophenyl)methylamino]-1H-pyrazolo[5,4-b]pyridin-6-yl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 127251228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).