1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol

C31H38F3N5O3S — CID 142115641

IUPAC1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESC=C(c1cc(C)ccc1N)C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C31H38F3N5O3S/c1-20-4-9-28(35)26(16-20)21(2)22-10-13-37(14-11-22)17-25(40)18-39-29-12-15-38(43(3,41)42)19-27(29)30(36-39)23-5-7-24(8-6-23)31(32,33)34/h4-9,16,22,25,40H,2,10-15,17-19,35H2,1,3H3
InChIKeyXZJGIOWNTWHLKT-UHFFFAOYSA-N
MW617.74 g/mol
LogP4.56
Rot. Bonds8

About 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol

1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (PubChem CID 142115641) has the molecular formula C31H38F3N5O3S and a molecular weight of 617.74 g/mol. Its IUPAC name is 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
PubChem CID142115641
Molecular FormulaC31H38F3N5O3S
Molecular Weight617.74 g/mol
Exact Mass617.26
IUPAC Name1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESC=C(c1cc(C)ccc1N)C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C31H38F3N5O3S/c1-20-4-9-28(35)26(16-20)21(2)22-10-13-37(14-11-22)17-25(40)18-39-29-12-15-38(43(3,41)42)19-27(29)30(36-39)23-5-7-24(8-6-23)31(32,33)34/h4-9,16,22,25,40H,2,10-15,17-19,35H2,1,3H3
InChIKeyXZJGIOWNTWHLKT-UHFFFAOYSA-N
XLogP4.56
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.74
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (CID 142115641) is 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is C=C(c1cc(C)ccc1N)C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The InChIKey is XZJGIOWNTWHLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O3S/c1-20-4-9-28(35)26(16-20)21(2)22-10-13-37(14-11-22)17-25(40)18-39-29-12-15-38(43(3,41)42)19-27(29)30(36-39)23-5-7-24(8-6-23)31(32,33)34/h4-9,16,22,25,40H,2,10-15,17-19,35H2,1,3H3.
What are the key properties of 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol has a molecular weight of 617.74 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-amino-5-methylphenyl)ethenyl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 142115641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).