6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C25H22Cl2FN9O — CID 166070663

IUPAC6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6)C(F)C5)nc(C(N)=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C25H22Cl2FN9O/c1-36-21(27)16-14(35-36)8-7-13(18(16)26)19-17-20(22(29)38)31-24(32-23(17)34-33-19)37-10-9-25(30,15(28)11-37)12-5-3-2-4-6-12/h2-8,15H,9-11,30H2,1H3,(H2,29,38)(H,31,32,33,34)
InChIKeyBNZBFGCDOQWSPP-UHFFFAOYSA-N
MW554.42 g/mol
LogP3.71
Rot. Bonds4

About 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166070663) has the molecular formula C25H22Cl2FN9O and a molecular weight of 554.42 g/mol. Its IUPAC name is 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID166070663
Molecular FormulaC25H22Cl2FN9O
Molecular Weight554.42 g/mol
Exact Mass553.13
IUPAC Name6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6)C(F)C5)nc(C(N)=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C25H22Cl2FN9O/c1-36-21(27)16-14(35-36)8-7-13(18(16)26)19-17-20(22(29)38)31-24(32-23(17)34-33-19)37-10-9-25(30,15(28)11-37)12-5-3-2-4-6-12/h2-8,15H,9-11,30H2,1H3,(H2,29,38)(H,31,32,33,34)
InChIKeyBNZBFGCDOQWSPP-UHFFFAOYSA-N
XLogP3.71
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.42
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US10428076, Example 249B
CID 139537906
1-(2-((2S,4R)-2-(6-(2-chlorophenyl)pyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322954
US9796741, cmp No. 30
CID 118323582
US9796741, cmp No. 24
CID 118323705
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126623442
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-((E)-3-(2-chlorophenyl)-2-fluorobut-2-en-1-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643083
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-((Z)-3-(2-chlorophenyl)-2-fluorobut-2-en-1-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643084
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-chloropyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643199
6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805639
US10351558, Example 179
CID 122473028
US10351558, Example 154
CID 122473096
4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methylphenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275226

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166070663) is 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6)C(F)C5)nc(C(N)=O)c34)c(Cl)c2c1Cl.
What is the InChIKey of 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is BNZBFGCDOQWSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN9O/c1-36-21(27)16-14(35-36)8-7-13(18(16)26)19-17-20(22(29)38)31-24(32-23(17)34-33-19)37-10-9-25(30,15(28)11-37)12-5-3-2-4-6-12/h2-8,15H,9-11,30H2,1H3,(H2,29,38)(H,31,32,33,34).
What are the key properties of 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 554.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-3-fluoro-4-phenylpiperidin-1-yl)-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166070663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).