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

C26H27N5O2 — CID 118167337

IUPAC1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C26H27N5O2/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/h3-5,8-15,18H,2,6-7,16-17H2,1H3,(H2,27,28)/t18-/m1/s1
InChIKeyVWSDAOSFVVFCEE-GOSISDBHSA-N
MW441.54 g/mol
LogP4.91
Rot. Bonds5

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

1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 118167337) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]propan-1-one
PubChem CID118167337
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C26H27N5O2/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/h3-5,8-15,18H,2,6-7,16-17H2,1H3,(H2,27,28)/t18-/m1/s1
InChIKeyVWSDAOSFVVFCEE-GOSISDBHSA-N
XLogP4.91
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one
CID 73441661
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
1-(4-methoxyphenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093249
4-(3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 16026224
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 22179477
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-methylurea
CID 22179674
N-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)acetamide
CID 22179728
4-(4-(5-Isopropoxy-1H-indazol-3-yl)pyridin-2-yl)-1-methylpiperazin-2-one
CID 90400735
(R)-1-(3-(3-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-1-yl)prop-2-en-1-one
CID 130248020
N-[4-[3-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]phenyl]acetamide
CID 154632633
US9884048, Example 56
CID 121416619
5-(6-amino-3-pyridinyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-3-carboxamide
CID 154654828

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]propan-1-one?
The IUPAC name of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]propan-1-one (CID 118167337) is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]propan-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]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is VWSDAOSFVVFCEE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27N5O2/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/h3-5,8-15,18H,2,6-7,16-17H2,1H3,(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]propan-1-one?
1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 441.54 g/mol, XLogP of 4.91, 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]propan-1-one is sourced from PubChem (CID 118167337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).