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

C24H23ClF3N5O2 — CID 158042552

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

(1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol (PubChem CID 158042552) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol
• PubChem CID: 158042552
• Molecular Formula: C24H23ClF3N5O2
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.15
• IUPAC Name: (1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol
• SMILES: Nc1nc2cc(CC[C@@]3(C(F)F)C[C@@H](n4ccc5c(N)ccnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl
• InChI: InChI=1S/C24H23ClF3N5O2/c25-14-9-13-15(26)7-11(8-17(13)32-21(14)30)1-4-24(23(27)28)10-18(19(34)20(24)35)33-6-3-12-16(29)2-5-31-22(12)33/h2-3,5-9,18-20,23,34-35H,1,4,10H2,(H2,29,31)(H2,30,32)/t18-,19+,20+,24-/m1/s1
• InChIKey: VOVSQWDTEKYZCB-KCOOYEKVSA-N
• XLogP: 4.09
• TPSA: 123.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	4.09
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-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol (CID 158042552) is (1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol.

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

The canonical SMILES for (1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol is Nc1nc2cc(CC[C@@]3(C(F)F)C[C@@H](n4ccc5c(N)ccnc54)[C@H](O)[C@@H]3O)cc(F)c2cc1Cl.

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

The InChIKey is VOVSQWDTEKYZCB-KCOOYEKVSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c25-14-9-13-15(26)7-11(8-17(13)32-21(14)30)1-4-24(23(27)28)10-18(19(34)20(24)35)33-6-3-12-16(29)2-5-31-22(12)33/h2-3,5-9,18-20,23,34-35H,1,4,10H2,(H2,29,31)(H2,30,32)/t18-,19+,20+,24-/m1/s1.

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

(1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol has a molecular weight of 505.93 g/mol, XLogP of 4.09, 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-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 158042552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).