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

C26H23N5O6S — CID 59462176

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

(1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59462176) has the molecular formula C26H23N5O6S and a molecular weight of 533.57 g/mol. Its IUPAC name is (1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]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-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59462176
• Molecular Formula: C26H23N5O6S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.14
• IUPAC Name: (1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3nccc3n2)cs1
• InChI: InChI=1S/C26H23N5O6S/c1-13-15-5-6-18(17(15)4-3-16(13)25(34)35)30-24(33)20-10-19(29-22-7-8-28-31(20)22)23(32)27-11-14-9-21(38-12-14)26(36)37-2/h3-4,7-10,12,18H,5-6,11H2,1-2H3,(H,27,32)(H,30,33)(H,34,35)/t18-/m0/s1
• InChIKey: DREVZNGWQYDFHW-SFHVURJKSA-N
• XLogP: 2.93
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]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-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462176) is (1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]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-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]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-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3nccc3n2)cs1.

What is the InChIKey of (1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is DREVZNGWQYDFHW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23N5O6S/c1-13-15-5-6-18(17(15)4-3-16(13)25(34)35)30-24(33)20-10-19(29-22-7-8-28-31(20)22)23(32)27-11-14-9-21(38-12-14)26(36)37-2/h3-4,7-10,12,18H,5-6,11H2,1-2H3,(H,27,32)(H,30,33)(H,34,35)/t18-/m0/s1.

What are the key properties of (1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 533.57 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[(5-methoxycarbonylthiophen-3-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59462176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).