(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol

C24H23ClF2N6O2 — CID 164730697

About (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol

(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol (PubChem CID 164730697) has the molecular formula C24H23ClF2N6O2 and a molecular weight of 500.94 g/mol. Its IUPAC name is (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol
• PubChem CID: 164730697
• Molecular Formula: C24H23ClF2N6O2
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.15
• IUPAC Name: (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol
• SMILES: C=C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H23ClF2N6O2/c1-2-24(4-3-11-5-15(26)12-7-14(25)22(28)32-17(12)6-11)9-13(20(34)21(24)35)18-8-16(27)19-23(29)30-10-31-33(18)19/h2,5-8,10,13,20-21,34-35H,1,3-4,9H2,(H2,28,32)(H2,29,30,31)/t13-,20-,21-,24-/m0/s1
• InChIKey: NEQVXVZXMPWKRE-YZORTZSXSA-N
• XLogP: 3.39
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol (CID 164730697) is (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol.

What is the SMILES notation for (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol is C=C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](c2cc(F)c3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol?

The InChIKey is NEQVXVZXMPWKRE-YZORTZSXSA-N. The full InChI is InChI=1S/C24H23ClF2N6O2/c1-2-24(4-3-11-5-15(26)12-7-14(25)22(28)32-17(12)6-11)9-13(20(34)21(24)35)18-8-16(27)19-23(29)30-10-31-33(18)19/h2,5-8,10,13,20-21,34-35H,1,3-4,9H2,(H2,28,32)(H2,29,30,31)/t13-,20-,21-,24-/m0/s1.

What are the key properties of (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol?

(1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol has a molecular weight of 500.94 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5S)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenylcyclopentane-1,2-diol is sourced from PubChem (CID 164730697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).