N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C30H28F4N8O2 — CID 20817310

IUPACN-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4ccc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C30H28F4N8O2/c1-44-24-13-17(4-7-23(24)39-29(43)21-6-5-18(14-22(21)31)30(32,33)34)26-25-27(35)37-16-38-28(25)42(40-26)20-8-11-41(12-9-20)15-19-3-2-10-36-19/h2-7,10,13-14,16,20,36H,8-9,11-12,15H2,1H3,(H,39,43)(H2,35,37,38)
InChIKeyXINIGJSTNIENHX-UHFFFAOYSA-N
MW608.60 g/mol
LogP5.66
Rot. Bonds7

About N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817310) has the molecular formula C30H28F4N8O2 and a molecular weight of 608.60 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID20817310
Molecular FormulaC30H28F4N8O2
Molecular Weight608.60 g/mol
Exact Mass608.23
IUPAC NameN-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4ccc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C30H28F4N8O2/c1-44-24-13-17(4-7-23(24)39-29(43)21-6-5-18(14-22(21)31)30(32,33)34)26-25-27(35)37-16-38-28(25)42(40-26)20-8-11-41(12-9-20)15-19-3-2-10-36-19/h2-7,10,13-14,16,20,36H,8-9,11-12,15H2,1H3,(H,39,43)(H2,35,37,38)
InChIKeyXINIGJSTNIENHX-UHFFFAOYSA-N
XLogP5.66
TPSA126.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817310) is N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(Cc4ccc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is XINIGJSTNIENHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N8O2/c1-44-24-13-17(4-7-23(24)39-29(43)21-6-5-18(14-22(21)31)30(32,33)34)26-25-27(35)37-16-38-28(25)42(40-26)20-8-11-41(12-9-20)15-19-3-2-10-36-19/h2-7,10,13-14,16,20,36H,8-9,11-12,15H2,1H3,(H,39,43)(H2,35,37,38).
What are the key properties of N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 608.60 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).