(2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one

C27H28FN5O3 — CID 118167334

IUPAC(2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1C[C@H](c2nn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)nccc23)CC[C@@H]1C
InChIInChI=1S/C27H28FN5O3/c1-16-6-7-18(15-32(16)27(35)17(2)34)24-23-12-13-30-26(29)25(23)33(31-24)20-8-10-21(11-9-20)36-22-5-3-4-19(28)14-22/h3-5,8-14,16-18,34H,6-7,15H2,1-2H3,(H2,29,30)/t16-,17+,18+/m0/s1
InChIKeyCNNXAWQNTUVDQH-RCCFBDPRSA-N
MW489.55 g/mol
LogP4.41
Rot. Bonds5

About (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one

(2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 118167334) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID118167334
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name(2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1C[C@H](c2nn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)nccc23)CC[C@@H]1C
InChIInChI=1S/C27H28FN5O3/c1-16-6-7-18(15-32(16)27(35)17(2)34)24-23-12-13-30-26(29)25(23)33(31-24)20-8-10-21(11-9-20)36-22-5-3-4-19(28)14-22/h3-5,8-14,16-18,34H,6-7,15H2,1-2H3,(H2,29,30)/t16-,17+,18+/m0/s1
InChIKeyCNNXAWQNTUVDQH-RCCFBDPRSA-N
XLogP4.41
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one (CID 118167334) is (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1C[C@H](c2nn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)nccc23)CC[C@@H]1C.
What is the InChIKey of (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is CNNXAWQNTUVDQH-RCCFBDPRSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16-6-7-18(15-32(16)27(35)17(2)34)24-23-12-13-30-26(29)25(23)33(31-24)20-8-10-21(11-9-20)36-22-5-3-4-19(28)14-22/h3-5,8-14,16-18,34H,6-7,15H2,1-2H3,(H2,29,30)/t16-,17+,18+/m0/s1.
What are the key properties of (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one?
(2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 489.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 118167334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).