2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

C34H42F3N5O3S — CID 46884505

About 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 46884505) has the molecular formula C34H42F3N5O3S and a molecular weight of 657.80 g/mol. Its IUPAC name is 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
• PubChem CID: 46884505
• Molecular Formula: C34H42F3N5O3S
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.30
• IUPAC Name: 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
• SMILES: COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)c3c2CCNC3)CC1
• InChI: InChI=1S/C34H42F3N5O3S/c1-45-30-7-3-2-6-26(30)23-11-16-40(17-12-23)20-25(43)21-42-29-10-13-38-19-27(29)33(39-42)24-8-9-28(34(35,36)37)31(18-24)46-22-32(44)41-14-4-5-15-41/h2-3,6-9,18,23,25,38,43H,4-5,10-17,19-22H2,1H3
• InChIKey: QUUKJTUMCJOCFF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 46884505) is 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

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

The canonical SMILES for 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)c3c2CCNC3)CC1.

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

The InChIKey is QUUKJTUMCJOCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N5O3S/c1-45-30-7-3-2-6-26(30)23-11-16-40(17-12-23)20-25(43)21-42-29-10-13-38-19-27(29)33(39-42)24-8-9-28(34(35,36)37)31(18-24)46-22-32(44)41-14-4-5-15-41/h2-3,6-9,18,23,25,38,43H,4-5,10-17,19-22H2,1H3.

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

2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 657.80 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46884505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).