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

C26H24Cl2FN9O — CID 166070657

IUPAC6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(C(F)c6ccccc6)CC5)nc(C(N)=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C26H24Cl2FN9O/c1-37-22(28)16-15(36-37)8-7-14(18(16)27)19-17-20(23(30)39)32-25(33-24(17)35-34-19)38-11-9-26(31,10-12-38)21(29)13-5-3-2-4-6-13/h2-8,21H,9-12,31H2,1H3,(H2,30,39)(H,32,33,34,35)
InChIKeyCFGIUTYRNRHWSD-UHFFFAOYSA-N
MW568.44 g/mol
LogP4.32
Rot. Bonds5

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

6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166070657) has the molecular formula C26H24Cl2FN9O and a molecular weight of 568.44 g/mol. Its IUPAC name is 6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID166070657
Molecular FormulaC26H24Cl2FN9O
Molecular Weight568.44 g/mol
Exact Mass567.15
IUPAC Name6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(C(F)c6ccccc6)CC5)nc(C(N)=O)c34)c(Cl)c2c1Cl
InChIInChI=1S/C26H24Cl2FN9O/c1-37-22(28)16-15(36-37)8-7-14(18(16)27)19-17-20(23(30)39)32-25(33-24(17)35-34-19)38-11-9-26(31,10-12-38)21(29)13-5-3-2-4-6-13/h2-8,21H,9-12,31H2,1H3,(H2,30,39)(H,32,33,34,35)
InChIKeyCFGIUTYRNRHWSD-UHFFFAOYSA-N
XLogP4.32
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.44
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-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-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166070657) is 6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-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-4-[fluoro(phenyl)methyl]piperidin-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-4-[fluoro(phenyl)methyl]piperidin-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)(C(F)c6ccccc6)CC5)nc(C(N)=O)c34)c(Cl)c2c1Cl.
What is the InChIKey of 6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is CFGIUTYRNRHWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN9O/c1-37-22(28)16-15(36-37)8-7-14(18(16)27)19-17-20(23(30)39)32-25(33-24(17)35-34-19)38-11-9-26(31,10-12-38)21(29)13-5-3-2-4-6-13/h2-8,21H,9-12,31H2,1H3,(H2,30,39)(H,32,33,34,35).
What are the key properties of 6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 568.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-[fluoro(phenyl)methyl]piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166070657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).