N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide

C31H27F3N8O2 — CID 123508956

IUPACN-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESN#CC(=CC1CC1)C(=O)N1CCCC(c2nc(N)c3c(-c4ccc(NC(=O)c5ccc(C(F)(F)F)cc5)cc4)[nH]nc3n2)C1
InChIInChI=1S/C31H27F3N8O2/c32-31(33,34)22-9-5-19(6-10-22)29(43)37-23-11-7-18(8-12-23)25-24-26(36)38-27(39-28(24)41-40-25)20-2-1-13-42(16-20)30(44)21(15-35)14-17-3-4-17/h5-12,14,17,20H,1-4,13,16H2,(H,37,43)(H3,36,38,39,40,41)
InChIKeyREXJRSWOMPWFRJ-UHFFFAOYSA-N
MW600.61 g/mol
LogP5.44
Rot. Bonds6

About N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 123508956) has the molecular formula C31H27F3N8O2 and a molecular weight of 600.61 g/mol. Its IUPAC name is N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID123508956
Molecular FormulaC31H27F3N8O2
Molecular Weight600.61 g/mol
Exact Mass600.22
IUPAC NameN-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESN#CC(=CC1CC1)C(=O)N1CCCC(c2nc(N)c3c(-c4ccc(NC(=O)c5ccc(C(F)(F)F)cc5)cc4)[nH]nc3n2)C1
InChIInChI=1S/C31H27F3N8O2/c32-31(33,34)22-9-5-19(6-10-22)29(43)37-23-11-7-18(8-12-23)25-24-26(36)38-27(39-28(24)41-40-25)20-2-1-13-42(16-20)30(44)21(15-35)14-17-3-4-17/h5-12,14,17,20H,1-4,13,16H2,(H,37,43)(H3,36,38,39,40,41)
InChIKeyREXJRSWOMPWFRJ-UHFFFAOYSA-N
XLogP5.44
TPSA153.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71043207
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 71015294
N-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]-7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
CID 155921567
N-[4-(3-methoxypiperidin-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 121141464
N-[4-(6-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 78322554
N-(4-tert-butylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
CID 121069721
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
N-[4-[4-amino-1-[(3R)-1-(3-cyclopropyl-2-isocyanoprop-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-methylbenzamide
CID 147494976
(E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 155521857
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 41089324
N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 76607531

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 123508956) is N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide is N#CC(=CC1CC1)C(=O)N1CCCC(c2nc(N)c3c(-c4ccc(NC(=O)c5ccc(C(F)(F)F)cc5)cc4)[nH]nc3n2)C1.
What is the InChIKey of N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is REXJRSWOMPWFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O2/c32-31(33,34)22-9-5-19(6-10-22)29(43)37-23-11-7-18(8-12-23)25-24-26(36)38-27(39-28(24)41-40-25)20-2-1-13-42(16-20)30(44)21(15-35)14-17-3-4-17/h5-12,14,17,20H,1-4,13,16H2,(H,37,43)(H3,36,38,39,40,41).
What are the key properties of N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 600.61 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 123508956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).