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N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane

C30H31F4N7O3 — CID 144975092

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1.CC
InChIInChI=1S/C28H25F4N7O3.C2H6/c1-2-22(40)38-11-3-4-18(14-38)39-26-23(25(33)35-15-36-26)24(37-39)17-7-5-16(6-8-17)13-34-27(41)20-12-19(9-10-21(20)29)42-28(30,31)32;1-2/h2,5-10,12,15,18H,1,3-4,11,13-14H2,(H,34,41)(H2,33,35,36);1-2H3
InChIKeyRZYYTIBRYBYLBM-UHFFFAOYSA-N
MW613.62 g/mol
LogP5.42
Rot. Bonds7

About N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane (PubChem CID 144975092) has the molecular formula C30H31F4N7O3 and a molecular weight of 613.62 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane
PubChem CID144975092
Molecular FormulaC30H31F4N7O3
Molecular Weight613.62 g/mol
Exact Mass613.24
IUPAC NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1.CC
InChIInChI=1S/C28H25F4N7O3.C2H6/c1-2-22(40)38-11-3-4-18(14-38)39-26-23(25(33)35-15-36-26)24(37-39)17-7-5-16(6-8-17)13-34-27(41)20-12-19(9-10-21(20)29)42-28(30,31)32;1-2/h2,5-10,12,15,18H,1,3-4,11,13-14H2,(H,34,41)(H2,33,35,36);1-2H3
InChIKeyRZYYTIBRYBYLBM-UHFFFAOYSA-N
XLogP5.42
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane?
The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane (CID 144975092) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane.
What is the SMILES notation for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane?
The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cc(OC(F)(F)F)ccc4F)cc3)c3c(N)ncnc32)C1.CC.
What is the InChIKey of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane?
The InChIKey is RZYYTIBRYBYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O3.C2H6/c1-2-22(40)38-11-3-4-18(14-38)39-26-23(25(33)35-15-36-26)24(37-39)17-7-5-16(6-8-17)13-34-27(41)20-12-19(9-10-21(20)29)42-28(30,31)32;1-2/h2,5-10,12,15,18H,1,3-4,11,13-14H2,(H,34,41)(H2,33,35,36);1-2H3.
What are the key properties of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane?
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane has a molecular weight of 613.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide;ethane is sourced from PubChem (CID 144975092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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