3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride

C28H29Cl3F2N6O2 — CID 170961428

About 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride

3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride (PubChem CID 170961428) has the molecular formula C28H29Cl3F2N6O2 and a molecular weight of 625.94 g/mol. Its IUPAC name is 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
• PubChem CID: 170961428
• Molecular Formula: C28H29Cl3F2N6O2
• Molecular Weight: 625.94 g/mol
• Exact Mass: 624.14
• IUPAC Name: 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
• SMILES: CC1(C)C2C(=O)N(Cc3cc4c(-c5cc(Cl)cc6ccn(CC7CNCC(F)(F)C7)c56)ncnn4c3)C(=O)C21.Cl.Cl
• InChI: InChI=1S/C28H27ClF2N6O2.2ClH/c1-27(2)21-22(27)26(39)36(25(21)38)11-15-5-20-23(33-14-34-37(20)12-15)19-7-18(29)6-17-3-4-35(24(17)19)10-16-8-28(30,31)13-32-9-16;;/h3-7,12,14,16,21-22,32H,8-11,13H2,1-2H3;2*1H
• InChIKey: JELQPNGHVMMYGW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.94
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?

The IUPAC name of 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride (CID 170961428) is 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride.

What is the SMILES notation for 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?

The canonical SMILES for 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride is CC1(C)C2C(=O)N(Cc3cc4c(-c5cc(Cl)cc6ccn(CC7CNCC(F)(F)C7)c56)ncnn4c3)C(=O)C21.Cl.Cl.

What is the InChIKey of 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?

The InChIKey is JELQPNGHVMMYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N6O2.2ClH/c1-27(2)21-22(27)26(39)36(25(21)38)11-15-5-20-23(33-14-34-37(20)12-15)19-7-18(29)6-17-3-4-35(24(17)19)10-16-8-28(30,31)13-32-9-16;;/h3-7,12,14,16,21-22,32H,8-11,13H2,1-2H3;2*1H.

What are the key properties of 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride?

3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride has a molecular weight of 625.94 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride is sourced from PubChem (CID 170961428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).