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

C29H30FN5O3 — CID 118167367

IUPAC[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESC[C@H]1CC[C@@H](c2nn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)nccc23)CN1C(=O)C1(C)COC1
InChIInChI=1S/C29H30FN5O3/c1-18-6-7-19(15-34(18)28(36)29(2)16-37-17-29)25-24-12-13-32-27(31)26(24)35(33-25)21-8-10-22(11-9-21)38-23-5-3-4-20(30)14-23/h3-5,8-14,18-19H,6-7,15-17H2,1-2H3,(H2,31,32)/t18-,19+/m0/s1
InChIKeyREROYALHTANKMC-RBUKOAKNSA-N
MW515.59 g/mol
LogP5.07
Rot. Bonds5

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

[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone (PubChem CID 118167367) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone.

Molecular Properties

Compound Name[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone
PubChem CID118167367
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESC[C@H]1CC[C@@H](c2nn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)nccc23)CN1C(=O)C1(C)COC1
InChIInChI=1S/C29H30FN5O3/c1-18-6-7-19(15-34(18)28(36)29(2)16-37-17-29)25-24-12-13-32-27(31)26(24)35(33-25)21-8-10-22(11-9-21)38-23-5-3-4-20(30)14-23/h3-5,8-14,18-19H,6-7,15-17H2,1-2H3,(H2,31,32)/t18-,19+/m0/s1
InChIKeyREROYALHTANKMC-RBUKOAKNSA-N
XLogP5.07
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-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-[(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
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
1-[3-(3-fluorophenoxy)cyclohexyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536181
US9637486, Example 29
CID 118167334
US9637486, Example 26
CID 118167368

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The IUPAC name of [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone (CID 118167367) is [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone.
What is the SMILES notation for [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The canonical SMILES for [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone is C[C@H]1CC[C@@H](c2nn(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)nccc23)CN1C(=O)C1(C)COC1.
What is the InChIKey of [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The InChIKey is REROYALHTANKMC-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-18-6-7-19(15-34(18)28(36)29(2)16-37-17-29)25-24-12-13-32-27(31)26(24)35(33-25)21-8-10-22(11-9-21)38-23-5-3-4-20(30)14-23/h3-5,8-14,18-19H,6-7,15-17H2,1-2H3,(H2,31,32)/t18-,19+/m0/s1.
What are the key properties of [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
[(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone has a molecular weight of 515.59 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[7-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylpiperidin-1-yl]-(3-methyloxetan-3-yl)methanone is sourced from PubChem (CID 118167367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).