6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile

C28H27Cl2FN6O3 — CID 167290996

IUPAC6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile
SMILES[H]/N=C(\c1cc(C#N)c2c(c1)COC1(CCN(CC)CC1)O2)c1cc(O[C@H](N)c2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C28H27Cl2FN6O3/c1-2-37-7-5-28(6-8-37)38-14-17-10-15(9-16(12-32)25(17)40-28)24(34)19-11-18(3-4-21(19)33)39-27(35)22-20(29)13-36-26(31)23(22)30/h3-4,9-11,13,27,34H,2,5-8,14,33,35H2,1H3/b34-24+/t27-/m0/s1
InChIKeyVGDDHMVAOVLXGC-SJVWPHNPSA-N
MW585.47 g/mol
LogP5.15
Rot. Bonds6

About 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile

6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile (PubChem CID 167290996) has the molecular formula C28H27Cl2FN6O3 and a molecular weight of 585.47 g/mol. Its IUPAC name is 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile.

Molecular Properties

Compound Name6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile
PubChem CID167290996
Molecular FormulaC28H27Cl2FN6O3
Molecular Weight585.47 g/mol
Exact Mass584.15
IUPAC Name6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile
SMILES[H]/N=C(\c1cc(C#N)c2c(c1)COC1(CCN(CC)CC1)O2)c1cc(O[C@H](N)c2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C28H27Cl2FN6O3/c1-2-37-7-5-28(6-8-37)38-14-17-10-15(9-16(12-32)25(17)40-28)24(34)19-11-18(3-4-21(19)33)39-27(35)22-20(29)13-36-26(31)23(22)30/h3-4,9-11,13,27,34H,2,5-8,14,33,35H2,1H3/b34-24+/t27-/m0/s1
InChIKeyVGDDHMVAOVLXGC-SJVWPHNPSA-N
XLogP5.15
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile?
The IUPAC name of 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile (CID 167290996) is 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile.
What is the SMILES notation for 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile?
The canonical SMILES for 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile is [H]/N=C(\c1cc(C#N)c2c(c1)COC1(CCN(CC)CC1)O2)c1cc(O[C@H](N)c2c(Cl)cnc(F)c2Cl)ccc1N.
What is the InChIKey of 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile?
The InChIKey is VGDDHMVAOVLXGC-SJVWPHNPSA-N. The full InChI is InChI=1S/C28H27Cl2FN6O3/c1-2-37-7-5-28(6-8-37)38-14-17-10-15(9-16(12-32)25(17)40-28)24(34)19-11-18(3-4-21(19)33)39-27(35)22-20(29)13-36-26(31)23(22)30/h3-4,9-11,13,27,34H,2,5-8,14,33,35H2,1H3/b34-24+/t27-/m0/s1.
What are the key properties of 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile?
6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile has a molecular weight of 585.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-8-carbonitrile is sourced from PubChem (CID 167290996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).