(1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol

C24H24BrF2N5O2 — CID 161335904

About (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol (PubChem CID 161335904) has the molecular formula C24H24BrF2N5O2 and a molecular weight of 532.39 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
• PubChem CID: 161335904
• Molecular Formula: C24H24BrF2N5O2
• Molecular Weight: 532.39 g/mol
• Exact Mass: 531.11
• IUPAC Name: (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
• SMILES: Nc1nc2cc(CC[C@@]3(CF)C[C@@H](n4ccc5c(N)ccnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Br
• InChI: InChI=1S/C24H24BrF2N5O2/c25-15-9-14-16(27)7-12(8-18(14)31-22(15)29)1-4-24(11-26)10-19(20(33)21(24)34)32-6-3-13-17(28)2-5-30-23(13)32/h2-3,5-9,19-21,33-34H,1,4,10-11H2,(H2,28,30)(H2,29,31)/t19-,20+,21+,24+/m1/s1
• InChIKey: ZLLVVIFEDJEQOO-XBJMDHIQSA-N
• XLogP: 3.91
• TPSA: 123.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.39
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol (CID 161335904) is (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol is Nc1nc2cc(CC[C@@]3(CF)C[C@@H](n4ccc5c(N)ccnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Br.

What is the InChIKey of (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol?

The InChIKey is ZLLVVIFEDJEQOO-XBJMDHIQSA-N. The full InChI is InChI=1S/C24H24BrF2N5O2/c25-15-9-14-16(27)7-12(8-18(14)31-22(15)29)1-4-24(11-26)10-19(20(33)21(24)34)32-6-3-13-17(28)2-5-30-23(13)32/h2-3,5-9,19-21,33-34H,1,4,10-11H2,(H2,28,30)(H2,29,31)/t19-,20+,21+,24+/m1/s1.

What are the key properties of (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol?

(1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol has a molecular weight of 532.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 161335904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).