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

C24H22N6O6S2 — CID 59461014

IUPAC(1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)s2)nc2ccnn12
InChIInChI=1S/C24H22N6O6S2/c1-12-14-5-6-17(16(14)4-3-15(12)24(33)34)29-23(32)19-10-18(28-20-8-9-27-30(19)20)22(31)26-11-13-2-7-21(37-13)38(25,35)36/h2-4,7-10,17H,5-6,11H2,1H3,(H,26,31)(H,29,32)(H,33,34)(H2,25,35,36)/t17-/m0/s1
InChIKeyZKTRKVVGHCVXPW-KRWDZBQOSA-N
MW554.61 g/mol
LogP1.79
Rot. Bonds7

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

(1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461014) has the molecular formula C24H22N6O6S2 and a molecular weight of 554.61 g/mol. Its IUPAC name is (1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59461014
Molecular FormulaC24H22N6O6S2
Molecular Weight554.61 g/mol
Exact Mass554.10
IUPAC Name(1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)s2)nc2ccnn12
InChIInChI=1S/C24H22N6O6S2/c1-12-14-5-6-17(16(14)4-3-15(12)24(33)34)29-23(32)19-10-18(28-20-8-9-27-30(19)20)22(31)26-11-13-2-7-21(37-13)38(25,35)36/h2-4,7-10,17H,5-6,11H2,1H3,(H,26,31)(H,29,32)(H,33,34)(H2,25,35,36)/t17-/m0/s1
InChIKeyZKTRKVVGHCVXPW-KRWDZBQOSA-N
XLogP1.79
TPSA185.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.61
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461014) is (1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)s2)nc2ccnn12.
What is the InChIKey of (1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ZKTRKVVGHCVXPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22N6O6S2/c1-12-14-5-6-17(16(14)4-3-15(12)24(33)34)29-23(32)19-10-18(28-20-8-9-27-30(19)20)22(31)26-11-13-2-7-21(37-13)38(25,35)36/h2-4,7-10,17H,5-6,11H2,1H3,(H,26,31)(H,29,32)(H,33,34)(H2,25,35,36)/t17-/m0/s1.
What are the key properties of (1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 554.61 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[[5-[(5-sulfamoylthiophen-2-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).