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JUQFNDBAHATOIS-GOSISDBHSA-N

C28H27F2N5O2 — CID 122636466

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESNc1nccc2c([C@@H]3CCCN(C(=O)C4CC(F)(F)C4)C3)nn(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H27F2N5O2/c29-28(30)15-19(16-28)27(36)34-14-4-5-18(17-34)24-23-12-13-32-26(31)25(23)35(33-24)20-8-10-22(11-9-20)37-21-6-2-1-3-7-21/h1-3,6-13,18-19H,4-5,14-17H2,(H2,31,32)/t18-/m1/s1
InChIKeyJUQFNDBAHATOIS-GOSISDBHSA-N
MW503.55 g/mol
LogP5.55
Rot. Bonds5

About JUQFNDBAHATOIS-GOSISDBHSA-N

JUQFNDBAHATOIS-GOSISDBHSA-N (PubChem CID 122636466) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound NameJUQFNDBAHATOIS-GOSISDBHSA-N
PubChem CID122636466
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC Name[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESNc1nccc2c([C@@H]3CCCN(C(=O)C4CC(F)(F)C4)C3)nn(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H27F2N5O2/c29-28(30)15-19(16-28)27(36)34-14-4-5-18(17-34)24-23-12-13-32-26(31)25(23)35(33-24)20-8-10-22(11-9-20)37-21-6-2-1-3-7-21/h1-3,6-13,18-19H,4-5,14-17H2,(H2,31,32)/t18-/m1/s1
InChIKeyJUQFNDBAHATOIS-GOSISDBHSA-N
XLogP5.55
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of JUQFNDBAHATOIS-GOSISDBHSA-N?
The IUPAC name of JUQFNDBAHATOIS-GOSISDBHSA-N (CID 122636466) is [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for JUQFNDBAHATOIS-GOSISDBHSA-N?
The canonical SMILES for JUQFNDBAHATOIS-GOSISDBHSA-N is Nc1nccc2c([C@@H]3CCCN(C(=O)C4CC(F)(F)C4)C3)nn(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of JUQFNDBAHATOIS-GOSISDBHSA-N?
The InChIKey is JUQFNDBAHATOIS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c29-28(30)15-19(16-28)27(36)34-14-4-5-18(17-34)24-23-12-13-32-26(31)25(23)35(33-24)20-8-10-22(11-9-20)37-21-6-2-1-3-7-21/h1-3,6-13,18-19H,4-5,14-17H2,(H2,31,32)/t18-/m1/s1.
What are the key properties of JUQFNDBAHATOIS-GOSISDBHSA-N?
JUQFNDBAHATOIS-GOSISDBHSA-N has a molecular weight of 503.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for JUQFNDBAHATOIS-GOSISDBHSA-N is sourced from PubChem (CID 122636466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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