(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide

C26H26F3N9O2 — CID 71222849

About (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide

(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide (PubChem CID 71222849) has the molecular formula C26H26F3N9O2 and a molecular weight of 553.55 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide
• PubChem CID: 71222849
• Molecular Formula: C26H26F3N9O2
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.22
• IUPAC Name: (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide
• SMILES: CCNC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H26F3N9O2/c1-2-31-25(40)37-11-3-4-18(13-37)38-23-20(22(30)33-14-34-23)21(36-38)15-5-7-16(8-6-15)24(39)35-19-12-17(9-10-32-19)26(27,28)29/h5-10,12,14,18H,2-4,11,13H2,1H3,(H,31,40)(H2,30,33,34)(H,32,35,39)/t18-/m1/s1
• InChIKey: UZTYCLSPYCVSBO-GOSISDBHSA-N
• XLogP: 4.11
• TPSA: 143.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide?

The IUPAC name of (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide (CID 71222849) is (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide?

The InChIKey is UZTYCLSPYCVSBO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26F3N9O2/c1-2-31-25(40)37-11-3-4-18(13-37)38-23-20(22(30)33-14-34-23)21(36-38)15-5-7-16(8-6-15)24(39)35-19-12-17(9-10-32-19)26(27,28)29/h5-10,12,14,18H,2-4,11,13H2,1H3,(H,31,40)(H2,30,33,34)(H,32,35,39)/t18-/m1/s1.

What are the key properties of (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide?

(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 553.55 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 71222849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).