1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

C27H26ClN5O2S — CID 171601542

About 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171601542) has the molecular formula C27H26ClN5O2S and a molecular weight of 520.06 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
• PubChem CID: 171601542
• Molecular Formula: C27H26ClN5O2S
• Molecular Weight: 520.06 g/mol
• Exact Mass: 519.15
• IUPAC Name: 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#Cc2cccs2)cnc1NC(=O)c1c(Cl)cnn1C1C[C@@H]2CN(C(=O)C3CC3)C[C@@H]2C1
• InChI: InChI=1S/C27H26ClN5O2S/c1-16-9-17(4-7-22-3-2-8-36-22)12-29-25(16)31-26(34)24-23(28)13-30-33(24)21-10-19-14-32(15-20(19)11-21)27(35)18-5-6-18/h2-3,8-9,12-13,18-21H,5-6,10-11,14-15H2,1H3,(H,29,31,34)/t19-,20+,21?
• InChIKey: ISZYBSXNQGGCNW-WCRBZPEASA-N
• XLogP: 4.77
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.06
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?

The IUPAC name of 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 171601542) is 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is Cc1cc(C#Cc2cccs2)cnc1NC(=O)c1c(Cl)cnn1C1C[C@@H]2CN(C(=O)C3CC3)C[C@@H]2C1.

What is the InChIKey of 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?

The InChIKey is ISZYBSXNQGGCNW-WCRBZPEASA-N. The full InChI is InChI=1S/C27H26ClN5O2S/c1-16-9-17(4-7-22-3-2-8-36-22)12-29-25(16)31-26(34)24-23(28)13-30-33(24)21-10-19-14-32(15-20(19)11-21)27(35)18-5-6-18/h2-3,8-9,12-13,18-21H,5-6,10-11,14-15H2,1H3,(H,29,31,34)/t19-,20+,21?.

What are the key properties of 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?

1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 520.06 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).