1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide

C31H27ClF2N6O6S — CID 118322352

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(C(=O)NS(=O)(=O)C3CC3)ccc12
InChIInChI=1S/C31H27ClF2N6O6S/c32-22-6-2-1-4-19(22)20-5-3-7-23(27(20)34)36-31(44)25-13-17(33)14-39(25)26(41)15-40-24-12-16(8-11-21(24)28(37-40)29(35)42)30(43)38-47(45,46)18-9-10-18/h1-8,11-12,17-18,25H,9-10,13-15H2,(H2,35,42)(H,36,44)(H,38,43)/t17-,25+/m1/s1
InChIKeyIIBWMEXWPHHRMW-NSYGIPOTSA-N
MW685.11 g/mol
LogP3.39
Rot. Bonds9

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide (PubChem CID 118322352) has the molecular formula C31H27ClF2N6O6S and a molecular weight of 685.11 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide
PubChem CID118322352
Molecular FormulaC31H27ClF2N6O6S
Molecular Weight685.11 g/mol
Exact Mass684.14
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(C(=O)NS(=O)(=O)C3CC3)ccc12
InChIInChI=1S/C31H27ClF2N6O6S/c32-22-6-2-1-4-19(22)20-5-3-7-23(27(20)34)36-31(44)25-13-17(33)14-39(25)26(41)15-40-24-12-16(8-11-21(24)28(37-40)29(35)42)30(43)38-47(45,46)18-9-10-18/h1-8,11-12,17-18,25H,9-10,13-15H2,(H2,35,42)(H,36,44)(H,38,43)/t17-,25+/m1/s1
InChIKeyIIBWMEXWPHHRMW-NSYGIPOTSA-N
XLogP3.39
TPSA173.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.11
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide (CID 118322352) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(C(=O)NS(=O)(=O)C3CC3)ccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide?
The InChIKey is IIBWMEXWPHHRMW-NSYGIPOTSA-N. The full InChI is InChI=1S/C31H27ClF2N6O6S/c32-22-6-2-1-4-19(22)20-5-3-7-23(27(20)34)36-31(44)25-13-17(33)14-39(25)26(41)15-40-24-12-16(8-11-21(24)28(37-40)29(35)42)30(43)38-47(45,46)18-9-10-18/h1-8,11-12,17-18,25H,9-10,13-15H2,(H2,35,42)(H,36,44)(H,38,43)/t17-,25+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide has a molecular weight of 685.11 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide is sourced from PubChem (CID 118322352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).