5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

C31H28F3N5O3S — CID 167337303

IUPAC5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C31H28F3N5O3S/c1-21-14-27-23(17-36-39(27)24-8-11-29(40)37(2)19-24)15-26(21)30(16-22-6-4-3-5-7-22)12-13-38(20-30)43(41,42)25-9-10-28(35-18-25)31(32,33)34/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3
InChIKeyFWFCQRRQFLCKAA-UHFFFAOYSA-N
MW607.66 g/mol
LogP5.02
Rot. Bonds6

About 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 167337303) has the molecular formula C31H28F3N5O3S and a molecular weight of 607.66 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
PubChem CID167337303
Molecular FormulaC31H28F3N5O3S
Molecular Weight607.66 g/mol
Exact Mass607.19
IUPAC Name5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C31H28F3N5O3S/c1-21-14-27-23(17-36-39(27)24-8-11-29(40)37(2)19-24)15-26(21)30(16-22-6-4-3-5-7-22)12-13-38(20-30)43(41,42)25-9-10-28(35-18-25)31(32,33)34/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3
InChIKeyFWFCQRRQFLCKAA-UHFFFAOYSA-N
XLogP5.02
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 167337303) is 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is FWFCQRRQFLCKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O3S/c1-21-14-27-23(17-36-39(27)24-8-11-29(40)37(2)19-24)15-26(21)30(16-22-6-4-3-5-7-22)12-13-38(20-30)43(41,42)25-9-10-28(35-18-25)31(32,33)34/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3.
What are the key properties of 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 607.66 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 167337303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).