(4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

C23H27ClF4N6O — CID 174149400

About (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

(4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (PubChem CID 174149400) has the molecular formula C23H27ClF4N6O and a molecular weight of 514.96 g/mol. Its IUPAC name is (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

Molecular Properties

• Compound Name: (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
• PubChem CID: 174149400
• Molecular Formula: C23H27ClF4N6O
• Molecular Weight: 514.96 g/mol
• Exact Mass: 514.19
• IUPAC Name: (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
• SMILES: CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Cl)nc(c34)C(F)(F)C[C@@H]2CN1
• InChI: InChI=1S/C23H27ClF4N6O/c1-2-13-10-34-14(8-29-13)7-23(27,28)18-15-17(16(26)19(24)31-18)30-21(32-20(15)34)35-11-22-4-3-5-33(22)9-12(25)6-22/h12-14,29H,2-11H2,1H3/t12-,13-,14-,22+/m1/s1
• InChIKey: IWXXNZQFRCTEKA-PRBDWKGHSA-N
• XLogP: 3.82
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.96
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The IUPAC name of (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (CID 174149400) is (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

What is the SMILES notation for (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The canonical SMILES for (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Cl)nc(c34)C(F)(F)C[C@@H]2CN1.

What is the InChIKey of (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The InChIKey is IWXXNZQFRCTEKA-PRBDWKGHSA-N. The full InChI is InChI=1S/C23H27ClF4N6O/c1-2-13-10-34-14(8-29-13)7-23(27,28)18-15-17(16(26)19(24)31-18)30-21(32-20(15)34)35-11-22-4-3-5-33(22)9-12(25)6-22/h12-14,29H,2-11H2,1H3/t12-,13-,14-,22+/m1/s1.

What are the key properties of (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

(4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene has a molecular weight of 514.96 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-12-chloro-4-ethyl-9,9,13-trifluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is sourced from PubChem (CID 174149400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).