3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol

C30H27FN8O — CID 136937345

IUPAC3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C30H27FN8O/c31-21-8-19(9-22(40)10-21)23-5-6-34-29-27(23)36-30(37-29)28-24-11-25(35-16-26(24)38-39-28)20-7-18(14-33-15-20)13-32-12-17-3-1-2-4-17/h5-11,14-17,32,40H,1-4,12-13H2,(H,38,39)(H,34,36,37)
InChIKeyHYYCTWWFKZGHBB-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.75
Rot. Bonds7

About 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol

3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol (PubChem CID 136937345) has the molecular formula C30H27FN8O and a molecular weight of 534.60 g/mol. Its IUPAC name is 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
PubChem CID136937345
Molecular FormulaC30H27FN8O
Molecular Weight534.60 g/mol
Exact Mass534.23
IUPAC Name3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C30H27FN8O/c31-21-8-19(9-22(40)10-21)23-5-6-34-29-27(23)36-30(37-29)28-24-11-25(35-16-26(24)38-39-28)20-7-18(14-33-15-20)13-32-12-17-3-1-2-4-17/h5-11,14-17,32,40H,1-4,12-13H2,(H,38,39)(H,34,36,37)
InChIKeyHYYCTWWFKZGHBB-UHFFFAOYSA-N
XLogP5.75
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol (CID 136937345) is 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol is Oc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?
The InChIKey is HYYCTWWFKZGHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O/c31-21-8-19(9-22(40)10-21)23-5-6-34-29-27(23)36-30(37-29)28-24-11-25(35-16-26(24)38-39-28)20-7-18(14-33-15-20)13-32-12-17-3-1-2-4-17/h5-11,14-17,32,40H,1-4,12-13H2,(H,38,39)(H,34,36,37).
What are the key properties of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol?
3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol has a molecular weight of 534.60 g/mol, XLogP of 5.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol is sourced from PubChem (CID 136937345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).