[(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone

C28H28FN5O3 — CID 118167368

IUPAC[(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC1(C(=O)N2CCC[C@@H](c3nn(-c4ccc(Oc5ccc(F)cc5)cc4)c4c(N)nccc34)C2)COC1
InChIInChI=1S/C28H28FN5O3/c1-28(16-36-17-28)27(35)33-14-2-3-18(15-33)24-23-12-13-31-26(30)25(23)34(32-24)20-6-10-22(11-7-20)37-21-8-4-19(29)5-9-21/h4-13,18H,2-3,14-17H2,1H3,(H2,30,31)/t18-/m1/s1
InChIKeyYHCQFHRYTXITTH-GOSISDBHSA-N
MW501.56 g/mol
LogP4.68
Rot. Bonds5

About [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone

[(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone (PubChem CID 118167368) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
PubChem CID118167368
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name[(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC1(C(=O)N2CCC[C@@H](c3nn(-c4ccc(Oc5ccc(F)cc5)cc4)c4c(N)nccc34)C2)COC1
InChIInChI=1S/C28H28FN5O3/c1-28(16-36-17-28)27(35)33-14-2-3-18(15-33)24-23-12-13-31-26(30)25(23)34(32-24)20-6-10-22(11-7-20)37-21-8-4-19(29)5-9-21/h4-13,18H,2-3,14-17H2,1H3,(H2,30,31)/t18-/m1/s1
InChIKeyYHCQFHRYTXITTH-GOSISDBHSA-N
XLogP4.68
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone with MolForge

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Related Compounds

4-(4-(5-Isopropoxy-1H-indazol-3-yl)pyridin-2-yl)-1-methylpiperazin-2-one
CID 90400735
US9884048, Example 56
CID 121416619
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 145219661
(E)-2-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 162678078
(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 162678079
1-[(3R)-3-[[6-amino-5-(5-phenoxyindazol-1-yl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 132071567
3-Cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 72721683
3-Cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 72721685
1-[4-[3-Fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 72721686
N-{2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]pyrimidin-4-yl}-N-(pyridin-4-yl)acetamide
CID 86732448
1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536180
US9637486, Example 29
CID 118167334

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The IUPAC name of [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone (CID 118167368) is [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone.
What is the SMILES notation for [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The canonical SMILES for [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone is CC1(C(=O)N2CCC[C@@H](c3nn(-c4ccc(Oc5ccc(F)cc5)cc4)c4c(N)nccc34)C2)COC1.
What is the InChIKey of [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The InChIKey is YHCQFHRYTXITTH-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-28(16-36-17-28)27(35)33-14-2-3-18(15-33)24-23-12-13-31-26(30)25(23)34(32-24)20-6-10-22(11-7-20)37-21-8-4-19(29)5-9-21/h4-13,18H,2-3,14-17H2,1H3,(H2,30,31)/t18-/m1/s1.
What are the key properties of [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
[(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone has a molecular weight of 501.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[7-amino-1-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone is sourced from PubChem (CID 118167368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).