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

C30H28ClN5O3S — CID 166917373

IUPAC5-[5-[3-benzyl-1-[(5-chloro-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)c2cncc(Cl)c2)C1
InChIInChI=1S/C30H28ClN5O3S/c1-21-12-28-23(16-33-36(28)25-8-9-29(37)34(2)19-25)13-27(21)30(15-22-6-4-3-5-7-22)10-11-35(20-30)40(38,39)26-14-24(31)17-32-18-26/h3-9,12-14,16-19H,10-11,15,20H2,1-2H3
InChIKeyFDEHVMJLRNXLAS-UHFFFAOYSA-N
MW574.11 g/mol
LogP4.66
Rot. Bonds6

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

5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 166917373) has the molecular formula C30H28ClN5O3S and a molecular weight of 574.11 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
PubChem CID166917373
Molecular FormulaC30H28ClN5O3S
Molecular Weight574.11 g/mol
Exact Mass573.16
IUPAC Name5-[5-[3-benzyl-1-[(5-chloro-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)c2cncc(Cl)c2)C1
InChIInChI=1S/C30H28ClN5O3S/c1-21-12-28-23(16-33-36(28)25-8-9-29(37)34(2)19-25)13-27(21)30(15-22-6-4-3-5-7-22)10-11-35(20-30)40(38,39)26-14-24(31)17-32-18-26/h3-9,12-14,16-19H,10-11,15,20H2,1-2H3
InChIKeyFDEHVMJLRNXLAS-UHFFFAOYSA-N
XLogP4.66
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.11
LogP ≤ 54.66
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-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 166917373) is 5-[5-[3-benzyl-1-[(5-chloro-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-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-[(5-chloro-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)c2cncc(Cl)c2)C1.
What is the InChIKey of 5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is FDEHVMJLRNXLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3S/c1-21-12-28-23(16-33-36(28)25-8-9-29(37)34(2)19-25)13-27(21)30(15-22-6-4-3-5-7-22)10-11-35(20-30)40(38,39)26-14-24(31)17-32-18-26/h3-9,12-14,16-19H,10-11,15,20H2,1-2H3.
What are the key properties of 5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 574.11 g/mol, XLogP of 4.66, 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-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166917373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).