(9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide

C28H25ClF4N5O3+ — CID 172564403

About (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide

(9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide (PubChem CID 172564403) has the molecular formula C28H25ClF4N5O3+ and a molecular weight of 590.99 g/mol. Its IUPAC name is (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide
• PubChem CID: 172564403
• Molecular Formula: C28H25ClF4N5O3+
• Molecular Weight: 590.99 g/mol
• Exact Mass: 590.16
• IUPAC Name: (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide
• SMILES: O=C(Nc1cc(Cl)c(-c2ccc(O[C@H]3CCN(CC(F)(F)F)C3)nc2)cc1F)[N+]1=C2CC[C@H]1Cc1cc(=O)[nH]cc12
• InChI: InChI=1S/C28H24ClF4N5O3/c29-21-10-23(36-27(40)38-17-2-3-24(38)20-12-34-25(39)8-16(20)7-17)22(30)9-19(21)15-1-4-26(35-11-15)41-18-5-6-37(13-18)14-28(31,32)33/h1,4,8-12,17-18H,2-3,5-7,13-14H2,(H,36,40)/p+1/t17-,18-/m0/s1
• InChIKey: KKXYSCQLTZHRDZ-ROUUACIJSA-O
• XLogP: 5.00
• TPSA: 90.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.99
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide?

The IUPAC name of (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide (CID 172564403) is (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide.

What is the SMILES notation for (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide?

The canonical SMILES for (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide is O=C(Nc1cc(Cl)c(-c2ccc(O[C@H]3CCN(CC(F)(F)F)C3)nc2)cc1F)[N+]1=C2CC[C@H]1Cc1cc(=O)[nH]cc12.

What is the InChIKey of (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide?

The InChIKey is KKXYSCQLTZHRDZ-ROUUACIJSA-O. The full InChI is InChI=1S/C28H24ClF4N5O3/c29-21-10-23(36-27(40)38-17-2-3-24(38)20-12-34-25(39)8-16(20)7-17)22(30)9-19(21)15-1-4-26(35-11-15)41-18-5-6-37(13-18)14-28(31,32)33/h1,4,8-12,17-18H,2-3,5-7,13-14H2,(H,36,40)/p+1/t17-,18-/m0/s1.

What are the key properties of (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide?

(9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide has a molecular weight of 590.99 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[5-chloro-2-fluoro-4-[6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]phenyl]-5-oxo-4-aza-12-azoniatricyclo[7.2.1.02,7]dodeca-1(12),2,6-triene-12-carboxamide is sourced from PubChem (CID 172564403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).