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

C26H21N7O5 — CID 90687612

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

(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 90687612) has the molecular formula C26H21N7O5 and a molecular weight of 511.50 g/mol. Its IUPAC name is (1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 90687612
• Molecular Formula: C26H21N7O5
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.16
• IUPAC Name: (1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(=O)O)ccc54)nc4cnnn34)ccc2o1
• InChI: InChI=1S/C26H21N7O5/c1-13-29-19-8-14(2-7-22(19)38-13)11-27-25(35)21-10-20(30-23-12-28-32-33(21)23)24(34)31-18-6-4-15-9-16(26(36)37)3-5-17(15)18/h2-3,5,7-10,12,18H,4,6,11H2,1H3,(H,27,35)(H,31,34)(H,36,37)/t18-/m0/s1
• InChIKey: BCFHOKHFLRWNMR-SFHVURJKSA-N
• XLogP: 2.62
• TPSA: 164.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 90687612) is (1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(=O)O)ccc54)nc4cnnn34)ccc2o1.

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

The InChIKey is BCFHOKHFLRWNMR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21N7O5/c1-13-29-19-8-14(2-7-22(19)38-13)11-27-25(35)21-10-20(30-23-12-28-32-33(21)23)24(34)31-18-6-4-15-9-16(26(36)37)3-5-17(15)18/h2-3,5,7-10,12,18H,4,6,11H2,1H3,(H,27,35)(H,31,34)(H,36,37)/t18-/m0/s1.

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

(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 511.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 90687612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).