(3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide

C26H21F3N6OS — CID 165406769

About (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide

(3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 165406769) has the molecular formula C26H21F3N6OS and a molecular weight of 522.56 g/mol. Its IUPAC name is (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• PubChem CID: 165406769
• Molecular Formula: C26H21F3N6OS
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.14
• IUPAC Name: (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(NCc1ccc2sccc2c1)[C@H]1CCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1
• InChI: InChI=1S/C26H21F3N6OS/c27-26(28,29)19-2-4-20(5-3-19)35-14-21-23(33-35)31-15-32-24(21)34-9-7-18(13-34)25(36)30-12-16-1-6-22-17(11-16)8-10-37-22/h1-6,8,10-11,14-15,18H,7,9,12-13H2,(H,30,36)/t18-/m0/s1
• InChIKey: ALAPWZOIZKOLAL-SFHVURJKSA-N
• XLogP: 5.19
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide (CID 165406769) is (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide is O=C(NCc1ccc2sccc2c1)[C@H]1CCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1.

What is the InChIKey of (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide?

The InChIKey is ALAPWZOIZKOLAL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21F3N6OS/c27-26(28,29)19-2-4-20(5-3-19)35-14-21-23(33-35)31-15-32-24(21)34-9-7-18(13-34)25(36)30-12-16-1-6-22-17(11-16)8-10-37-22/h1-6,8,10-11,14-15,18H,7,9,12-13H2,(H,30,36)/t18-/m0/s1.

What are the key properties of (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide?

(3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 165406769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).