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

C32H39F3N6O3S — CID 69083156

IUPAC2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1cc(-c2nn(CC(O)CN3CCN(c4ccccc4O)CC3)c3c2CNCC3)ccc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C32H39F3N6O3S/c33-32(34,35)25-8-7-22(17-29(25)45-21-30(44)40-11-3-4-12-40)31-24-18-36-10-9-26(24)41(37-31)20-23(42)19-38-13-15-39(16-14-38)27-5-1-2-6-28(27)43/h1-2,5-8,17,23,36,42-43H,3-4,9-16,18-21H2
InChIKeyBQBHNMUMKHHHDA-UHFFFAOYSA-N
MW644.76 g/mol
LogP3.82
Rot. Bonds9

About 2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-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-hydroxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 69083156) has the molecular formula C32H39F3N6O3S and a molecular weight of 644.76 g/mol. Its IUPAC name is 2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-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 Name2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID69083156
Molecular FormulaC32H39F3N6O3S
Molecular Weight644.76 g/mol
Exact Mass644.28
IUPAC Name2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1cc(-c2nn(CC(O)CN3CCN(c4ccccc4O)CC3)c3c2CNCC3)ccc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C32H39F3N6O3S/c33-32(34,35)25-8-7-22(17-29(25)45-21-30(44)40-11-3-4-12-40)31-24-18-36-10-9-26(24)41(37-31)20-23(42)19-38-13-15-39(16-14-38)27-5-1-2-6-28(27)43/h1-2,5-8,17,23,36,42-43H,3-4,9-16,18-21H2
InChIKeyBQBHNMUMKHHHDA-UHFFFAOYSA-N
XLogP3.82
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.76
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

1-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 87682946
(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 69082820
1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol
CID 69082337
2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile
CID 69081133
2-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol
CID 69083076
1-[4-(4-methoxyphenyl)piperidin-1-yl]-3-[3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
CID 69080321
1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone
CID 69079780
3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 46884382
2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
CID 46884393
2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 46884492
1-[1-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10165814
2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone
CID 87683293

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-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-hydroxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 69083156) is 2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-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-hydroxyphenyl)piperazin-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-hydroxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1cc(-c2nn(CC(O)CN3CCN(c4ccccc4O)CC3)c3c2CNCC3)ccc1C(F)(F)F)N1CCCC1.
What is the InChIKey of 2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-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 BQBHNMUMKHHHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O3S/c33-32(34,35)25-8-7-22(17-29(25)45-21-30(44)40-11-3-4-12-40)31-24-18-36-10-9-26(24)41(37-31)20-23(42)19-38-13-15-39(16-14-38)27-5-1-2-6-28(27)43/h1-2,5-8,17,23,36,42-43H,3-4,9-16,18-21H2.
What are the key properties of 2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-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-hydroxyphenyl)piperazin-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 644.76 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[2-hydroxy-3-[4-(2-hydroxyphenyl)piperazin-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 69083156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).