N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide

C25H24ClF2N3O4S — CID 123763090

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCS(=O)CC(=O)c1ccc2ccn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C25H24ClF2N3O4S/c1-36(35)14-22(32)16-6-5-15-7-8-30(20(15)9-16)13-23(33)31-12-18(27)10-21(31)25(34)29-11-17-3-2-4-19(26)24(17)28/h2-9,18,21H,10-14H2,1H3,(H,29,34)
InChIKeySUWKILZDTHTQIF-UHFFFAOYSA-N
MW536.00 g/mol
LogP3.25
Rot. Bonds8

About N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide

N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 123763090) has the molecular formula C25H24ClF2N3O4S and a molecular weight of 536.00 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID123763090
Molecular FormulaC25H24ClF2N3O4S
Molecular Weight536.00 g/mol
Exact Mass535.11
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCS(=O)CC(=O)c1ccc2ccn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C25H24ClF2N3O4S/c1-36(35)14-22(32)16-6-5-15-7-8-30(20(15)9-16)13-23(33)31-12-18(27)10-21(31)25(34)29-11-17-3-2-4-19(26)24(17)28/h2-9,18,21H,10-14H2,1H3,(H,29,34)
InChIKeySUWKILZDTHTQIF-UHFFFAOYSA-N
XLogP3.25
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.00
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118341300
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118330253
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 118322896
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]prop-2-ynoic acid
CID 118322942
(2S,4R)-1-[2-[3-acetyl-6-[[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methylsulfonylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118335795
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-ethoxyindole-6-carboximidoyl cyanide
CID 123374240
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
[3-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 118322280
1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123402824

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 123763090) is N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide is CS(=O)CC(=O)c1ccc2ccn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is SUWKILZDTHTQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O4S/c1-36(35)14-22(32)16-6-5-15-7-8-30(20(15)9-16)13-23(33)31-12-18(27)10-21(31)25(34)29-11-17-3-2-4-19(26)24(17)28/h2-9,18,21H,10-14H2,1H3,(H,29,34).
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 536.00 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123763090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).