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

C27H23F3N6OS — CID 165406683

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

(3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 165406683) has the molecular formula C27H23F3N6OS and a molecular weight of 536.58 g/mol. Its IUPAC name is (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 165406683
• Molecular Formula: C27H23F3N6OS
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.16
• IUPAC Name: (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: O=C(NCc1ccc2sccc2c1)[C@H]1CCCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1
• InChI: InChI=1S/C27H23F3N6OS/c28-27(29,30)20-4-6-21(7-5-20)36-15-22-24(34-36)32-16-33-25(22)35-10-1-2-19(14-35)26(37)31-13-17-3-8-23-18(12-17)9-11-38-23/h3-9,11-12,15-16,19H,1-2,10,13-14H2,(H,31,37)/t19-/m0/s1
• InChIKey: RPVUYLFRBVBINJ-IBGZPJMESA-N
• XLogP: 5.58
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	5.58
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]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide (CID 165406683) is (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-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]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide is O=C(NCc1ccc2sccc2c1)[C@H]1CCCN(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]piperidine-3-carboxamide?

The InChIKey is RPVUYLFRBVBINJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23F3N6OS/c28-27(29,30)20-4-6-21(7-5-20)36-15-22-24(34-36)32-16-33-25(22)35-10-1-2-19(14-35)26(37)31-13-17-3-8-23-18(12-17)9-11-38-23/h3-9,11-12,15-16,19H,1-2,10,13-14H2,(H,31,37)/t19-/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]piperidine-3-carboxamide?

(3S)-N-(1-benzothiophen-5-ylmethyl)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 536.58 g/mol, XLogP of 5.58, 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]piperidine-3-carboxamide is sourced from PubChem (CID 165406683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).