1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

C26H25N5O2 — CID 91810317

IUPAC1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C26H25N5O2/c1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,28)/t18-/m1/s1
InChIKeyBIRLBQULISTSMZ-GOSISDBHSA-N
MW439.52 g/mol
LogP4.69
Rot. Bonds5

About 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 91810317) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID91810317
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C26H25N5O2/c1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,28)/t18-/m1/s1
InChIKeyBIRLBQULISTSMZ-GOSISDBHSA-N
XLogP4.69
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 91810317) is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1.
What is the InChIKey of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BIRLBQULISTSMZ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,28)/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 439.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91810317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).