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

C31H35ClF3N5O3S — CID 10168439

IUPAC1-[4-(5-chloro-2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCc1[nH]c2ccc(Cl)cc2c1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C31H35ClF3N5O3S/c1-19-29(25-15-23(32)7-8-27(25)36-19)20-9-12-38(13-10-20)16-24(41)17-40-28-11-14-39(44(2,42)43)18-26(28)30(37-40)21-3-5-22(6-4-21)31(33,34)35/h3-8,15,20,24,36,41H,9-14,16-18H2,1-2H3
InChIKeyBPSAQZFVPPBVMN-UHFFFAOYSA-N
MW650.17 g/mol
LogP5.57
Rot. Bonds7

About 1-[4-(5-chloro-2-methyl-1H-indol-3-yl)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-(5-chloro-2-methyl-1H-indol-3-yl)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 10168439) has the molecular formula C31H35ClF3N5O3S and a molecular weight of 650.17 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methyl-1H-indol-3-yl)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-(5-chloro-2-methyl-1H-indol-3-yl)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 CID10168439
Molecular FormulaC31H35ClF3N5O3S
Molecular Weight650.17 g/mol
Exact Mass649.21
IUPAC Name1-[4-(5-chloro-2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCc1[nH]c2ccc(Cl)cc2c1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C31H35ClF3N5O3S/c1-19-29(25-15-23(32)7-8-27(25)36-19)20-9-12-38(13-10-20)16-24(41)17-40-28-11-14-39(44(2,42)43)18-26(28)30(37-40)21-3-5-22(6-4-21)31(33,34)35/h3-8,15,20,24,36,41H,9-14,16-18H2,1-2H3
InChIKeyBPSAQZFVPPBVMN-UHFFFAOYSA-N
XLogP5.57
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.17
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methyl-1H-indol-3-yl)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-(5-chloro-2-methyl-1H-indol-3-yl)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 10168439) is 1-[4-(5-chloro-2-methyl-1H-indol-3-yl)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-(5-chloro-2-methyl-1H-indol-3-yl)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-(5-chloro-2-methyl-1H-indol-3-yl)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 Cc1[nH]c2ccc(Cl)cc2c1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methyl-1H-indol-3-yl)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 BPSAQZFVPPBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N5O3S/c1-19-29(25-15-23(32)7-8-27(25)36-19)20-9-12-38(13-10-20)16-24(41)17-40-28-11-14-39(44(2,42)43)18-26(28)30(37-40)21-3-5-22(6-4-21)31(33,34)35/h3-8,15,20,24,36,41H,9-14,16-18H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-2-methyl-1H-indol-3-yl)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-(5-chloro-2-methyl-1H-indol-3-yl)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 650.17 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methyl-1H-indol-3-yl)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 10168439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).