N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C23H20F3N7O — CID 45381324

IUPACN-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCNC1
InChIInChI=1S/C23H20F3N7O/c24-23(25,26)15-3-1-2-14(10-15)22(34)31-16-6-4-13(5-7-16)19-18-20(27)29-12-30-21(18)33(32-19)17-8-9-28-11-17/h1-7,10,12,17,28H,8-9,11H2,(H,31,34)(H2,27,29,30)/t17-/m0/s1
InChIKeyRPFNTONZPLFGCO-KRWDZBQOSA-N
MW467.46 g/mol
LogP3.88
Rot. Bonds4

About N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 45381324) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID45381324
Molecular FormulaC23H20F3N7O
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC NameN-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCNC1
InChIInChI=1S/C23H20F3N7O/c24-23(25,26)15-3-1-2-14(10-15)22(34)31-16-6-4-13(5-7-16)19-18-20(27)29-12-30-21(18)33(32-19)17-8-9-28-11-17/h1-7,10,12,17,28H,8-9,11H2,(H,31,34)(H2,27,29,30)/t17-/m0/s1
InChIKeyRPFNTONZPLFGCO-KRWDZBQOSA-N
XLogP3.88
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 45381324) is N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Nc1ncnc2c1c(-c1ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCNC1.
What is the InChIKey of N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RPFNTONZPLFGCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20F3N7O/c24-23(25,26)15-3-1-2-14(10-15)22(34)31-16-6-4-13(5-7-16)19-18-20(27)29-12-30-21(18)33(32-19)17-8-9-28-11-17/h1-7,10,12,17,28H,8-9,11H2,(H,31,34)(H2,27,29,30)/t17-/m0/s1.
What are the key properties of N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 467.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 45381324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).