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

C25H24ClF2N5O2 — CID 164730648

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

(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol (PubChem CID 164730648) has the molecular formula C25H24ClF2N5O2 and a molecular weight of 499.95 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol
• PubChem CID: 164730648
• Molecular Formula: C25H24ClF2N5O2
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.16
• IUPAC Name: (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol
• SMILES: C=C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncc(F)c32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H24ClF2N5O2/c1-2-25(5-3-12-7-16(27)14-9-15(26)24(30)32-18(14)8-12)10-19(21(34)22(25)35)33-6-4-13-20(33)17(28)11-31-23(13)29/h2,4,6-9,11,19,21-22,34-35H,1,3,5,10H2,(H2,29,31)(H2,30,32)/t19-,21+,22+,25+/m1/s1
• InChIKey: VZZGSCVYPGVODH-AXJZPPOTSA-N
• XLogP: 4.15
• TPSA: 123.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol (CID 164730648) is (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol.

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

The canonical SMILES for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol is C=C[C@]1(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C[C@@H](n2ccc3c(N)ncc(F)c32)[C@H](O)[C@@H]1O.

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

The InChIKey is VZZGSCVYPGVODH-AXJZPPOTSA-N. The full InChI is InChI=1S/C25H24ClF2N5O2/c1-2-25(5-3-12-7-16(27)14-9-15(26)24(30)32-18(14)8-12)10-19(21(34)22(25)35)33-6-4-13-20(33)17(28)11-31-23(13)29/h2,4,6-9,11,19,21-22,34-35H,1,3,5,10H2,(H2,29,31)(H2,30,32)/t19-,21+,22+,25+/m1/s1.

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

(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol has a molecular weight of 499.95 g/mol, XLogP of 4.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-7-fluoropyrrolo[3,2-c]pyridin-1-yl)-3-ethenylcyclopentane-1,2-diol is sourced from PubChem (CID 164730648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).