[[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium

C30H34Cl2FN6O2+ — CID 166462207

About [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium

[[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium (PubChem CID 166462207) has the molecular formula C30H34Cl2FN6O2+ and a molecular weight of 600.55 g/mol. Its IUPAC name is [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium.

Molecular Properties

• Compound Name: [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium
• PubChem CID: 166462207
• Molecular Formula: C30H34Cl2FN6O2+
• Molecular Weight: 600.55 g/mol
• Exact Mass: 599.21
• IUPAC Name: [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium
• SMILES: CC(C)N1CCC2(CCC3CC(C(=[NH2+])c4cc(O[C@H](N)c5c(Cl)cnc(F)c5Cl)ccc4N)=CC(C#N)=C3O2)CC1
• InChI: InChI=1S/C30H33Cl2FN6O2/c1-16(2)39-9-7-30(8-10-39)6-5-17-11-18(12-19(14-34)27(17)41-30)26(36)21-13-20(3-4-23(21)35)40-29(37)24-22(31)15-38-28(33)25(24)32/h3-4,12-13,15-17,29,36H,5-11,35,37H2,1-2H3/p+1/t17?,29-/m0/s1
• InChIKey: XFNOSMBETHBPMS-ZBXDZARASA-O
• XLogP: 4.47
• TPSA: 136.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium?

The IUPAC name of [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium (CID 166462207) is [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium.

What is the SMILES notation for [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium?

The canonical SMILES for [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium is CC(C)N1CCC2(CCC3CC(C(=[NH2+])c4cc(O[C@H](N)c5c(Cl)cnc(F)c5Cl)ccc4N)=CC(C#N)=C3O2)CC1.

What is the InChIKey of [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium?

The InChIKey is XFNOSMBETHBPMS-ZBXDZARASA-O. The full InChI is InChI=1S/C30H33Cl2FN6O2/c1-16(2)39-9-7-30(8-10-39)6-5-17-11-18(12-19(14-34)27(17)41-30)26(36)21-13-20(3-4-23(21)35)40-29(37)24-22(31)15-38-28(33)25(24)32/h3-4,12-13,15-17,29,36H,5-11,35,37H2,1-2H3/p+1/t17?,29-/m0/s1.

What are the key properties of [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium?

[[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium has a molecular weight of 600.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(8-cyano-1'-propan-2-ylspiro[3,4,4a,5-tetrahydrochromene-2,4'-piperidine]-6-yl)methylidene]azanium is sourced from PubChem (CID 166462207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).