[[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium

C28H33ClFN6O+ — CID 170708829

About [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium

[[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium (PubChem CID 170708829) has the molecular formula C28H33ClFN6O+ and a molecular weight of 524.06 g/mol. Its IUPAC name is [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium.

Molecular Properties

• Compound Name: [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium
• PubChem CID: 170708829
• Molecular Formula: C28H33ClFN6O+
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.24
• IUPAC Name: [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium
• SMILES: Cc1cncc(Cl)c1[C@@H](C)Oc1ccc(N)c(C(=[NH2+])c2cnc(N3CC(C)(N4CCCC4)C3)c(F)c2)c1
• InChI: InChI=1S/C28H32ClFN6O/c1-17-12-33-14-22(29)25(17)18(2)37-20-6-7-24(31)21(11-20)26(32)19-10-23(30)27(34-13-19)35-15-28(3,16-35)36-8-4-5-9-36/h6-7,10-14,18,32H,4-5,8-9,15-16,31H2,1-3H3/p+1/t18-/m1/s1
• InChIKey: AEMYVLMFBJTQBQ-GOSISDBHSA-O
• XLogP: 3.57
• TPSA: 93.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium?

The IUPAC name of [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium (CID 170708829) is [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium.

What is the SMILES notation for [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium?

The canonical SMILES for [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium is Cc1cncc(Cl)c1[C@@H](C)Oc1ccc(N)c(C(=[NH2+])c2cnc(N3CC(C)(N4CCCC4)C3)c(F)c2)c1.

What is the InChIKey of [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium?

The InChIKey is AEMYVLMFBJTQBQ-GOSISDBHSA-O. The full InChI is InChI=1S/C28H32ClFN6O/c1-17-12-33-14-22(29)25(17)18(2)37-20-6-7-24(31)21(11-20)26(32)19-10-23(30)27(34-13-19)35-15-28(3,16-35)36-8-4-5-9-36/h6-7,10-14,18,32H,4-5,8-9,15-16,31H2,1-3H3/p+1/t18-/m1/s1.

What are the key properties of [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium?

[[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium has a molecular weight of 524.06 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-amino-5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]phenyl]-[5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)-3-pyridinyl]methylidene]azanium is sourced from PubChem (CID 170708829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).