prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C30H27FN6O5 — CID 59461055

About prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461055) has the molecular formula C30H27FN6O5 and a molecular weight of 570.58 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 59461055
• Molecular Formula: C30H27FN6O5
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.20
• IUPAC Name: prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C(N)=O)c2)nc2c(F)cnn12
• InChI: InChI=1S/C30H27FN6O5/c1-3-11-42-30(41)20-7-8-21-19(16(20)2)9-10-23(21)36-29(40)25-13-24(35-27-22(31)15-34-37(25)27)28(39)33-14-17-5-4-6-18(12-17)26(32)38/h3-8,12-13,15,23H,1,9-11,14H2,2H3,(H2,32,38)(H,33,39)(H,36,40)/t23-/m0/s1
• InChIKey: VVURPMKDWFSLAZ-QHCPKHFHSA-N
• XLogP: 2.97
• TPSA: 157.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461055) is prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)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 prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C(N)=O)c2)nc2c(F)cnn12.

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

The InChIKey is VVURPMKDWFSLAZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27FN6O5/c1-3-11-42-30(41)20-7-8-21-19(16(20)2)9-10-23(21)36-29(40)25-13-24(35-27-22(31)15-34-37(25)27)28(39)33-14-17-5-4-6-18(12-17)26(32)38/h3-8,12-13,15,23H,1,9-11,14H2,2H3,(H2,32,38)(H,33,39)(H,36,40)/t23-/m0/s1.

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

prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 570.58 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (1S)-1-[[5-[(3-carbamoylphenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).