methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C30H27FN6O6 — CID 143588552

About methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 143588552) has the molecular formula C30H27FN6O6 and a molecular weight of 586.58 g/mol. Its IUPAC name is methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 143588552
• Molecular Formula: C30H27FN6O6
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.20
• IUPAC Name: methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: CCn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)OC)c5C)n4ncc(F)c4n3)cc21
• InChI: InChI=1S/C30H27FN6O6/c1-4-36-23-11-16(5-10-25(23)43-30(36)41)13-32-27(38)22-12-24(37-26(34-22)20(31)14-33-37)28(39)35-21-9-8-17-15(2)18(29(40)42-3)6-7-19(17)21/h5-7,10-12,14,21H,4,8-9,13H2,1-3H3,(H,32,38)(H,35,39)/t21-/m0/s1
• InChIKey: NAZAHVYOBGNIIS-NRFANRHFSA-N
• XLogP: 3.24
• TPSA: 149.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 143588552) is methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is CCn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)OC)c5C)n4ncc(F)c4n3)cc21.

What is the InChIKey of methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is NAZAHVYOBGNIIS-NRFANRHFSA-N. The full InChI is InChI=1S/C30H27FN6O6/c1-4-36-23-11-16(5-10-25(23)43-30(36)41)13-32-27(38)22-12-24(37-26(34-22)20(31)14-33-37)28(39)35-21-9-8-17-15(2)18(29(40)42-3)6-7-19(17)21/h5-7,10-12,14,21H,4,8-9,13H2,1-3H3,(H,32,38)(H,35,39)/t21-/m0/s1.

What are the key properties of methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 586.58 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 143588552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).