N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate

C37H43FN7O3- — CID 164555217

About N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate

N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate (PubChem CID 164555217) has the molecular formula C37H43FN7O3- and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate.

Molecular Properties

• Compound Name: N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate
• PubChem CID: 164555217
• Molecular Formula: C37H43FN7O3-
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.34
• IUPAC Name: N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate
• SMILES: COc1cc(C(=O)N2CCC3(CCCCN3)C2)cc2nc(-c3cc4ccc(C(C)/N=C(\[O-])C56CC(F)(C5)C6)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C37H44FN7O3/c1-22(40-34(47)35-18-36(38,19-35)20-35)27-9-8-25-14-28(44(32(25)41-27)17-24-6-7-24)31-23(2)45-29(42-31)15-26(16-30(45)48-3)33(46)43-13-11-37(21-43)10-4-5-12-39-37/h8-9,14-16,22,24,39H,4-7,10-13,17-21H2,1-3H3,(H,40,47)/p-1
• InChIKey: AMZQLUDYIBQOCN-UHFFFAOYSA-M
• XLogP: 5.15
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate?

The IUPAC name of N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate (CID 164555217) is N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate.

What is the SMILES notation for N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate?

The canonical SMILES for N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate is COc1cc(C(=O)N2CCC3(CCCCN3)C2)cc2nc(-c3cc4ccc(C(C)/N=C(\[O-])C56CC(F)(C5)C6)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate?

The InChIKey is AMZQLUDYIBQOCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H44FN7O3/c1-22(40-34(47)35-18-36(38,19-35)20-35)27-9-8-25-14-28(44(32(25)41-27)17-24-6-7-24)31-23(2)45-29(42-31)15-26(16-30(45)48-3)33(46)43-13-11-37(21-43)10-4-5-12-39-37/h8-9,14-16,22,24,39H,4-7,10-13,17-21H2,1-3H3,(H,40,47)/p-1.

What are the key properties of N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate?

N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate has a molecular weight of 652.80 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboximidate is sourced from PubChem (CID 164555217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).