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

C34H43F5N6O2S — CID 69082337

IUPAC1-[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
SMILESCCOc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)c3c2CCNC3)CC1
InChIInChI=1S/C34H43F5N6O2S/c1-2-47-30-6-4-3-5-29(30)44-15-13-42(14-16-44)21-25(46)22-45-28-9-11-40-20-26(28)32(41-45)24-7-8-27(34(37,38)39)31(19-24)48-18-17-43-12-10-33(35,36)23-43/h3-8,19,25,40,46H,2,9-18,20-23H2,1H3
InChIKeyRODWQLUUUBPOPO-UHFFFAOYSA-N
MW694.82 g/mol
LogP5.23
Rot. Bonds12

About 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

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 (PubChem CID 69082337) has the molecular formula C34H43F5N6O2S and a molecular weight of 694.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID69082337
Molecular FormulaC34H43F5N6O2S
Molecular Weight694.82 g/mol
Exact Mass694.31
IUPAC Name1-[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
SMILESCCOc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)c3c2CCNC3)CC1
InChIInChI=1S/C34H43F5N6O2S/c1-2-47-30-6-4-3-5-29(30)44-15-13-42(14-16-44)21-25(46)22-45-28-9-11-40-20-26(28)32(41-45)24-7-8-27(34(37,38)39)31(19-24)48-18-17-43-12-10-33(35,36)23-43/h3-8,19,25,40,46H,2,9-18,20-23H2,1H3
InChIKeyRODWQLUUUBPOPO-UHFFFAOYSA-N
XLogP5.23
TPSA69.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)c3c2CCNC3)CC1.
What is the InChIKey of 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?
The InChIKey is RODWQLUUUBPOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F5N6O2S/c1-2-47-30-6-4-3-5-29(30)44-15-13-42(14-16-44)21-25(46)22-45-28-9-11-40-20-26(28)32(41-45)24-7-8-27(34(37,38)39)31(19-24)48-18-17-43-12-10-33(35,36)23-43/h3-8,19,25,40,46H,2,9-18,20-23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 694.82 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69082337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).