4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H27F3N8O2 — CID 71222798

IUPAC4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2[C@@H]1CCCN(C(=O)C2CCC2)C1
InChIInChI=1S/C28H27F3N8O2/c29-28(30,31)19-10-11-33-21(13-19)36-26(40)17-8-6-16(7-9-17)23-22-24(32)34-15-35-25(22)39(37-23)20-5-2-12-38(14-20)27(41)18-3-1-4-18/h6-11,13,15,18,20H,1-5,12,14H2,(H2,32,34,35)(H,33,36,40)/t20-/m1/s1
InChIKeyWUKZFVCBDVZJHM-HXUWFJFHSA-N
MW564.57 g/mol
LogP4.71
Rot. Bonds5

About 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222798) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71222798
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2[C@@H]1CCCN(C(=O)C2CCC2)C1
InChIInChI=1S/C28H27F3N8O2/c29-28(30,31)19-10-11-33-21(13-19)36-26(40)17-8-6-16(7-9-17)23-22-24(32)34-15-35-25(22)39(37-23)20-5-2-12-38(14-20)27(41)18-3-1-4-18/h6-11,13,15,18,20H,1-5,12,14H2,(H2,32,34,35)(H,33,36,40)/t20-/m1/s1
InChIKeyWUKZFVCBDVZJHM-HXUWFJFHSA-N
XLogP4.71
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222798) is 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2[C@@H]1CCCN(C(=O)C2CCC2)C1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is WUKZFVCBDVZJHM-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c29-28(30,31)19-10-11-33-21(13-19)36-26(40)17-8-6-16(7-9-17)23-22-24(32)34-15-35-25(22)39(37-23)20-5-2-12-38(14-20)27(41)18-3-1-4-18/h6-11,13,15,18,20H,1-5,12,14H2,(H2,32,34,35)(H,33,36,40)/t20-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 564.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).