1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol

C29H40F5N5O3S2 — CID 69079627

IUPAC1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C29H40F5N5O3S2/c1-20-5-9-36(10-6-20)16-22(40)17-39-25-7-11-38(44(2,41)42)18-23(25)27(35-39)21-3-4-24(29(32,33)34)26(15-21)43-14-13-37-12-8-28(30,31)19-37/h3-4,15,20,22,40H,5-14,16-19H2,1-2H3
InChIKeyVKBKBXFZJOOEEO-UHFFFAOYSA-N
MW665.80 g/mol
LogP4.41
Rot. Bonds10

About 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol

1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 69079627) has the molecular formula C29H40F5N5O3S2 and a molecular weight of 665.80 g/mol. Its IUPAC name is 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID69079627
Molecular FormulaC29H40F5N5O3S2
Molecular Weight665.80 g/mol
Exact Mass665.25
IUPAC Name1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C29H40F5N5O3S2/c1-20-5-9-36(10-6-20)16-22(40)17-39-25-7-11-38(44(2,41)42)18-23(25)27(35-39)21-3-4-24(29(32,33)34)26(15-21)43-14-13-37-12-8-28(30,31)19-37/h3-4,15,20,22,40H,5-14,16-19H2,1-2H3
InChIKeyVKBKBXFZJOOEEO-UHFFFAOYSA-N
XLogP4.41
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.80
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-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]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 69079627) is 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol is CC1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)(F)C4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is VKBKBXFZJOOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F5N5O3S2/c1-20-5-9-36(10-6-20)16-22(40)17-39-25-7-11-38(44(2,41)42)18-23(25)27(35-39)21-3-4-24(29(32,33)34)26(15-21)43-14-13-37-12-8-28(30,31)19-37/h3-4,15,20,22,40H,5-14,16-19H2,1-2H3.
What are the key properties of 1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol?
1-[3-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 665.80 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 69079627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).