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

C28H25F5N8O2 — CID 71222743

IUPAC4-[4-amino-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)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)C2CC(F)(F)C2)C1
InChIInChI=1S/C28H25F5N8O2/c29-27(30)11-17(12-27)26(43)40-9-1-2-19(13-40)41-24-21(23(34)36-14-37-24)22(39-41)15-3-5-16(6-4-15)25(42)38-20-10-18(7-8-35-20)28(31,32)33/h3-8,10,14,17,19H,1-2,9,11-13H2,(H2,34,36,37)(H,35,38,42)/t19-/m1/s1
InChIKeyNMPXPFJCSQUCPH-LJQANCHMSA-N
MW600.55 g/mol
LogP4.95
Rot. Bonds5

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

4-[4-amino-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222743) has the molecular formula C28H25F5N8O2 and a molecular weight of 600.55 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)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-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71222743
Molecular FormulaC28H25F5N8O2
Molecular Weight600.55 g/mol
Exact Mass600.20
IUPAC Name4-[4-amino-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)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)C2CC(F)(F)C2)C1
InChIInChI=1S/C28H25F5N8O2/c29-27(30)11-17(12-27)26(43)40-9-1-2-19(13-40)41-24-21(23(34)36-14-37-24)22(39-41)15-3-5-16(6-4-15)25(42)38-20-10-18(7-8-35-20)28(31,32)33/h3-8,10,14,17,19H,1-2,9,11-13H2,(H2,34,36,37)(H,35,38,42)/t19-/m1/s1
InChIKeyNMPXPFJCSQUCPH-LJQANCHMSA-N
XLogP4.95
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.55
LogP ≤ 54.95
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-(3,3-difluorocyclobutanecarbonyl)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-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222743) is 4-[4-amino-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)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-(3,3-difluorocyclobutanecarbonyl)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-(3,3-difluorocyclobutanecarbonyl)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)C2CC(F)(F)C2)C1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NMPXPFJCSQUCPH-LJQANCHMSA-N. The full InChI is InChI=1S/C28H25F5N8O2/c29-27(30)11-17(12-27)26(43)40-9-1-2-19(13-40)41-24-21(23(34)36-14-37-24)22(39-41)15-3-5-16(6-4-15)25(42)38-20-10-18(7-8-35-20)28(31,32)33/h3-8,10,14,17,19H,1-2,9,11-13H2,(H2,34,36,37)(H,35,38,42)/t19-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 600.55 g/mol, XLogP of 4.95, 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-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).