N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C30H29F4N9O2 — CID 20817407

IUPACN-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C30H29F4N9O2/c1-16-18(13-38-40-16)14-42-9-7-20(8-10-42)43-28-25(27(35)36-15-37-28)26(41-43)17-3-6-23(24(11-17)45-2)39-29(44)21-5-4-19(12-22(21)31)30(32,33)34/h3-6,11-13,15,20H,7-10,14H2,1-2H3,(H,38,40)(H,39,44)(H2,35,36,37)
InChIKeyJOQCFDYWNXBBMP-UHFFFAOYSA-N
MW623.62 g/mol
LogP5.36
Rot. Bonds7

About N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817407) has the molecular formula C30H29F4N9O2 and a molecular weight of 623.62 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]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-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID20817407
Molecular FormulaC30H29F4N9O2
Molecular Weight623.62 g/mol
Exact Mass623.24
IUPAC NameN-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C30H29F4N9O2/c1-16-18(13-38-40-16)14-42-9-7-20(8-10-42)43-28-25(27(35)36-15-37-28)26(41-43)17-3-6-23(24(11-17)45-2)39-29(44)21-5-4-19(12-22(21)31)30(32,33)34/h3-6,11-13,15,20H,7-10,14H2,1-2H3,(H,38,40)(H,39,44)(H2,35,36,37)
InChIKeyJOQCFDYWNXBBMP-UHFFFAOYSA-N
XLogP5.36
TPSA139.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.62
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]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-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817407) is N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]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-[(5-methyl-1H-pyrazol-4-yl)methyl]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-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is JOQCFDYWNXBBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N9O2/c1-16-18(13-38-40-16)14-42-9-7-20(8-10-42)43-28-25(27(35)36-15-37-28)26(41-43)17-3-6-23(24(11-17)45-2)39-29(44)21-5-4-19(12-22(21)31)30(32,33)34/h3-6,11-13,15,20H,7-10,14H2,1-2H3,(H,38,40)(H,39,44)(H2,35,36,37).
What are the key properties of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 623.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).