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

C27H25N5O4S — CID 59461957

IUPAC(1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)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)N2CCCC2c2cccs2)nc2ccnn12
InChIInChI=1S/C27H25N5O4S/c1-15-16-8-9-19(18(16)7-6-17(15)27(35)36)30-25(33)22-14-20(29-24-10-11-28-32(22)24)26(34)31-12-2-4-21(31)23-5-3-13-37-23/h3,5-7,10-11,13-14,19,21H,2,4,8-9,12H2,1H3,(H,30,33)(H,35,36)/t19-,21?/m0/s1
InChIKeyFWLIBAVGTIJIQH-ZQRQZVKFSA-N
MW515.60 g/mol
LogP4.19
Rot. Bonds5

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

(1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461957) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is (1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)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-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59461957
Molecular FormulaC27H25N5O4S
Molecular Weight515.60 g/mol
Exact Mass515.16
IUPAC Name(1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)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)N2CCCC2c2cccs2)nc2ccnn12
InChIInChI=1S/C27H25N5O4S/c1-15-16-8-9-19(18(16)7-6-17(15)27(35)36)30-25(33)22-14-20(29-24-10-11-28-32(22)24)26(34)31-12-2-4-21(31)23-5-3-13-37-23/h3,5-7,10-11,13-14,19,21H,2,4,8-9,12H2,1H3,(H,30,33)(H,35,36)/t19-,21?/m0/s1
InChIKeyFWLIBAVGTIJIQH-ZQRQZVKFSA-N
XLogP4.19
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)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-(2-thiophen-2-ylpyrrolidine-1-carbonyl)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-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461957) is (1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)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-(2-thiophen-2-ylpyrrolidine-1-carbonyl)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-(2-thiophen-2-ylpyrrolidine-1-carbonyl)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)N2CCCC2c2cccs2)nc2ccnn12.
What is the InChIKey of (1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is FWLIBAVGTIJIQH-ZQRQZVKFSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-15-16-8-9-19(18(16)7-6-17(15)27(35)36)30-25(33)22-14-20(29-24-10-11-28-32(22)24)26(34)31-12-2-4-21(31)23-5-3-13-37-23/h3,5-7,10-11,13-14,19,21H,2,4,8-9,12H2,1H3,(H,30,33)(H,35,36)/t19-,21?/m0/s1.
What are the key properties of (1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 515.60 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[[5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).