(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C27H24F2N6O6S — CID 59462949

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCNS(=O)(=O)c1cnn2c(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)cc(C(=O)NCc3ccc(F)c(F)c3)nc12
InChIInChI=1S/C27H24F2N6O6S/c1-13-15-6-8-20(17(15)5-4-16(13)27(38)39)34-26(37)22-10-21(25(36)31-11-14-3-7-18(28)19(29)9-14)33-24-23(12-32-35(22)24)42(40,41)30-2/h3-5,7,9-10,12,20,30H,6,8,11H2,1-2H3,(H,31,36)(H,34,37)(H,38,39)/t20-/m0/s1
InChIKeyPLXJBZJEPJKQMX-FQEVSTJZSA-N
MW598.59 g/mol
LogP2.27
Rot. Bonds8

About (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59462949) has the molecular formula C27H24F2N6O6S and a molecular weight of 598.59 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59462949
Molecular FormulaC27H24F2N6O6S
Molecular Weight598.59 g/mol
Exact Mass598.14
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCNS(=O)(=O)c1cnn2c(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)cc(C(=O)NCc3ccc(F)c(F)c3)nc12
InChIInChI=1S/C27H24F2N6O6S/c1-13-15-6-8-20(17(15)5-4-16(13)27(38)39)34-26(37)22-10-21(25(36)31-11-14-3-7-18(28)19(29)9-14)33-24-23(12-32-35(22)24)42(40,41)30-2/h3-5,7,9-10,12,20,30H,6,8,11H2,1-2H3,(H,31,36)(H,34,37)(H,38,39)/t20-/m0/s1
InChIKeyPLXJBZJEPJKQMX-FQEVSTJZSA-N
XLogP2.27
TPSA171.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.59
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462949) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is CNS(=O)(=O)c1cnn2c(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)cc(C(=O)NCc3ccc(F)c(F)c3)nc12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is PLXJBZJEPJKQMX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24F2N6O6S/c1-13-15-6-8-20(17(15)5-4-16(13)27(38)39)34-26(37)22-10-21(25(36)31-11-14-3-7-18(28)19(29)9-14)33-24-23(12-32-35(22)24)42(40,41)30-2/h3-5,7,9-10,12,20,30H,6,8,11H2,1-2H3,(H,31,36)(H,34,37)(H,38,39)/t20-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 598.59 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(methylsulfamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59462949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).