1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

C34H43F3N6OS — CID 143738065

About 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 143738065) has the molecular formula C34H43F3N6OS and a molecular weight of 640.82 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
• PubChem CID: 143738065
• Molecular Formula: C34H43F3N6OS
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.32
• IUPAC Name: 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
• SMILES: O=C1CCCN1C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)c(SCCNCc4ccccc4)c3)c3c2CCNC3)CC1
• InChI: InChI=1S/C34H43F3N6OS/c35-34(36,37)29-10-9-26(22-31(29)45-21-15-39-23-25-6-2-1-3-7-25)33-28-24-38-14-11-30(28)43(40-33)18-5-16-41-19-12-27(13-20-41)42-17-4-8-32(42)44/h1-3,6-7,9-10,22,27,38-39H,4-5,8,11-21,23-24H2
• InChIKey: UPDBKHMIOYHRCY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 65.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?

The IUPAC name of 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 143738065) is 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is O=C1CCCN1C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)c(SCCNCc4ccccc4)c3)c3c2CCNC3)CC1.

What is the InChIKey of 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?

The InChIKey is UPDBKHMIOYHRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N6OS/c35-34(36,37)29-10-9-26(22-31(29)45-21-15-39-23-25-6-2-1-3-7-25)33-28-24-38-14-11-30(28)43(40-33)18-5-16-41-19-12-27(13-20-41)42-17-4-8-32(42)44/h1-3,6-7,9-10,22,27,38-39H,4-5,8,11-21,23-24H2.

What are the key properties of 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?

1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 640.82 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 143738065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).