prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C29H24ClF2N5O4 — CID 59461439

About prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461439) has the molecular formula C29H24ClF2N5O4 and a molecular weight of 579.99 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-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-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 59461439
• Molecular Formula: C29H24ClF2N5O4
• Molecular Weight: 579.99 g/mol
• Exact Mass: 579.15
• IUPAC Name: prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-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)c1c(F)c(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12
• InChI: InChI=1S/C29H24ClF2N5O4/c1-3-12-41-29(40)18-5-6-19-17(15(18)2)7-9-22(19)35-28(39)26-24(32)25(36-23-10-11-34-37(23)26)27(38)33-14-16-4-8-21(31)20(30)13-16/h3-6,8,10-11,13,22H,1,7,9,12,14H2,2H3,(H,33,38)(H,35,39)/t22-/m0/s1
• InChIKey: IZQZPRYDHCVXER-QFIPXVFZSA-N
• XLogP: 4.66
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.99
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-chloro-4-fluorophenyl)methylcarbamoyl]-6-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-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461439) is prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-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-chloro-4-fluorophenyl)methylcarbamoyl]-6-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-chloro-4-fluorophenyl)methylcarbamoyl]-6-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)c1c(F)c(C(=O)NCc2ccc(F)c(Cl)c2)nc2ccnn12.

What is the InChIKey of prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is IZQZPRYDHCVXER-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H24ClF2N5O4/c1-3-12-41-29(40)18-5-6-19-17(15(18)2)7-9-22(19)35-28(39)26-24(32)25(36-23-10-11-34-37(23)26)27(38)33-14-16-4-8-21(31)20(30)13-16/h3-6,8,10-11,13,22H,1,7,9,12,14H2,2H3,(H,33,38)(H,35,39)/t22-/m0/s1.

What are the key properties of prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 579.99 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).