5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C28H28ClN7O3 — CID 168927894

About 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 168927894) has the molecular formula C28H28ClN7O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 168927894
• Molecular Formula: C28H28ClN7O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.19
• IUPAC Name: 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nnc5c(c4cc3Cl)C3(CC5)CC3)c(C(N)=O)c2N)C[C@@H]1COC
• InChI: InChI=1S/C28H28ClN7O3/c1-3-23(37)35-13-16(11-17(35)14-39-2)36-26(30)24(27(31)38)20(34-36)5-4-15-10-22-18(12-19(15)29)25-21(32-33-22)6-7-28(25)8-9-28/h3,10,12,16-17H,1,6-9,11,13-14,30H2,2H3,(H2,31,38)/t16-,17+/m0/s1
• InChIKey: SUMKCCMYLJWMMO-DLBZAZTESA-N
• XLogP: 2.51
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 168927894) is 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nnc5c(c4cc3Cl)C3(CC5)CC3)c(C(N)=O)c2N)C[C@@H]1COC.

What is the InChIKey of 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is SUMKCCMYLJWMMO-DLBZAZTESA-N. The full InChI is InChI=1S/C28H28ClN7O3/c1-3-23(37)35-13-16(11-17(35)14-39-2)36-26(30)24(27(31)38)20(34-36)5-4-15-10-22-18(12-19(15)29)25-21(32-33-22)6-7-28(25)8-9-28/h3,10,12,16-17H,1,6-9,11,13-14,30H2,2H3,(H2,31,38)/t16-,17+/m0/s1.

What are the key properties of 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 546.03 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-(8-chlorospiro[2,3-dihydrocyclopenta[c]cinnoline-1,1'-cyclopropane]-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168927894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).