(3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

C27H22F4N6OS — CID 165406633

About (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

(3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 165406633) has the molecular formula C27H22F4N6OS and a molecular weight of 554.57 g/mol. Its IUPAC name is (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 165406633
• Molecular Formula: C27H22F4N6OS
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.15
• IUPAC Name: (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: O=C(NCc1ccc2sccc2c1F)[C@@H]1CCCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1
• InChI: InChI=1S/C27H22F4N6OS/c28-23-16(3-8-22-20(23)9-11-39-22)12-32-26(38)17-2-1-10-36(13-17)25-21-14-37(35-24(21)33-15-34-25)19-6-4-18(5-7-19)27(29,30)31/h3-9,11,14-15,17H,1-2,10,12-13H2,(H,32,38)/t17-/m1/s1
• InChIKey: KMRBXFLKYMOXQA-QGZVFWFLSA-N
• XLogP: 5.72
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 165406633) is (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is O=C(NCc1ccc2sccc2c1F)[C@@H]1CCCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1.

What is the InChIKey of (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is KMRBXFLKYMOXQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H22F4N6OS/c28-23-16(3-8-22-20(23)9-11-39-22)12-32-26(38)17-2-1-10-36(13-17)25-21-14-37(35-24(21)33-15-34-25)19-6-4-18(5-7-19)27(29,30)31/h3-9,11,14-15,17H,1-2,10,12-13H2,(H,32,38)/t17-/m1/s1.

What are the key properties of (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide?

(3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(4-fluoro-1-benzothiophen-5-yl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 165406633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).