4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline

C23H22Cl2F2N6O — CID 167156134

IUPAC4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline
SMILES[H]/N=C(\c1cnc(N2CC(C)(C)C2)c(F)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)c(F)cc1N
InChIInChI=1S/C23H22Cl2F2N6O/c1-23(2)9-33(10-23)22-16(27)3-11(6-32-22)20(29)12-4-18(15(26)5-17(12)28)34-21(30)19-13(24)7-31-8-14(19)25/h3-8,21,29H,9-10,28,30H2,1-2H3/b29-20+/t21-/m0/s1
InChIKeyRLYICJGBCKVGRS-ZOPZMGNLSA-N
MW507.37 g/mol
LogP4.94
Rot. Bonds6

About 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline

4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline (PubChem CID 167156134) has the molecular formula C23H22Cl2F2N6O and a molecular weight of 507.37 g/mol. Its IUPAC name is 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline.

Molecular Properties

Compound Name4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline
PubChem CID167156134
Molecular FormulaC23H22Cl2F2N6O
Molecular Weight507.37 g/mol
Exact Mass506.12
IUPAC Name4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline
SMILES[H]/N=C(\c1cnc(N2CC(C)(C)C2)c(F)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)c(F)cc1N
InChIInChI=1S/C23H22Cl2F2N6O/c1-23(2)9-33(10-23)22-16(27)3-11(6-32-22)20(29)12-4-18(15(26)5-17(12)28)34-21(30)19-13(24)7-31-8-14(19)25/h3-8,21,29H,9-10,28,30H2,1-2H3/b29-20+/t21-/m0/s1
InChIKeyRLYICJGBCKVGRS-ZOPZMGNLSA-N
XLogP4.94
TPSA114.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline?
The IUPAC name of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline (CID 167156134) is 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline.
What is the SMILES notation for 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline?
The canonical SMILES for 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline is [H]/N=C(\c1cnc(N2CC(C)(C)C2)c(F)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)c(F)cc1N.
What is the InChIKey of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline?
The InChIKey is RLYICJGBCKVGRS-ZOPZMGNLSA-N. The full InChI is InChI=1S/C23H22Cl2F2N6O/c1-23(2)9-33(10-23)22-16(27)3-11(6-32-22)20(29)12-4-18(15(26)5-17(12)28)34-21(30)19-13(24)7-31-8-14(19)25/h3-8,21,29H,9-10,28,30H2,1-2H3/b29-20+/t21-/m0/s1.
What are the key properties of 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline?
4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline has a molecular weight of 507.37 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline is sourced from PubChem (CID 167156134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).