propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C29H22Cl2FN5O4 — CID 143343184

About propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 143343184) has the molecular formula C29H22Cl2FN5O4 and a molecular weight of 594.43 g/mol. Its IUPAC name is propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 143343184
• Molecular Formula: C29H22Cl2FN5O4
• Molecular Weight: 594.43 g/mol
• Exact Mass: 593.10
• IUPAC Name: propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: C=C=COC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2cc(Cl)nn12
• InChI: InChI=1S/C29H22Cl2FN5O4/c1-3-10-41-29(40)18-5-6-19-17(15(18)2)7-9-22(19)35-28(39)24-12-23(34-26-13-25(31)36-37(24)26)27(38)33-14-16-4-8-21(32)20(30)11-16/h4-6,8,10-13,22H,1,7,9,14H2,2H3,(H,33,38)(H,35,39)/t22-/m0/s1
• InChIKey: SPUNKYKTNIVVOQ-QFIPXVFZSA-N
• XLogP: 5.29
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.43
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 143343184) is propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is C=C=COC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2cc(Cl)nn12.

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

The InChIKey is SPUNKYKTNIVVOQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H22Cl2FN5O4/c1-3-10-41-29(40)18-5-6-19-17(15(18)2)7-9-22(19)35-28(39)24-12-23(34-26-13-25(31)36-37(24)26)27(38)33-14-16-4-8-21(32)20(30)11-16/h4-6,8,10-13,22H,1,7,9,14H2,2H3,(H,33,38)(H,35,39)/t22-/m0/s1.

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

propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 594.43 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propa-1,2-dienyl (1S)-1-[[2-chloro-5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 143343184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).