[4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate

C26H25ClF2N6O — CID 139472442

IUPAC[4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C1CCCN(Cc2c(F)cccc2F)C1)c1ccc(N)c(/C(=N/[H])c2ccnc(Cl)c2)c1
InChIInChI=1S/C26H25ClF2N6O/c27-23-12-15(8-9-34-23)24(31)18-11-16(6-7-22(18)30)25(32)36-26(33)17-3-2-10-35(13-17)14-19-20(28)4-1-5-21(19)29/h1,4-9,11-12,17,31-33H,2-3,10,13-14,30H2/b31-24+,32-25-,33-26+
InChIKeySXNKLXZKIQBUAM-GDERXPNDSA-N
MW510.98 g/mol
LogP5.24
Rot. Bonds6

About [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate

[4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate (PubChem CID 139472442) has the molecular formula C26H25ClF2N6O and a molecular weight of 510.98 g/mol. Its IUPAC name is [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate.

Molecular Properties

Compound Name[4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate
PubChem CID139472442
Molecular FormulaC26H25ClF2N6O
Molecular Weight510.98 g/mol
Exact Mass510.17
IUPAC Name[4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C1CCCN(Cc2c(F)cccc2F)C1)c1ccc(N)c(/C(=N/[H])c2ccnc(Cl)c2)c1
InChIInChI=1S/C26H25ClF2N6O/c27-23-12-15(8-9-34-23)24(31)18-11-16(6-7-22(18)30)25(32)36-26(33)17-3-2-10-35(13-17)14-19-20(28)4-1-5-21(19)29/h1,4-9,11-12,17,31-33H,2-3,10,13-14,30H2/b31-24+,32-25-,33-26+
InChIKeySXNKLXZKIQBUAM-GDERXPNDSA-N
XLogP5.24
TPSA122.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate?
The IUPAC name of [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate (CID 139472442) is [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate.
What is the SMILES notation for [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate?
The canonical SMILES for [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate is [H]/N=C(\O/C(=N/[H])C1CCCN(Cc2c(F)cccc2F)C1)c1ccc(N)c(/C(=N/[H])c2ccnc(Cl)c2)c1.
What is the InChIKey of [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate?
The InChIKey is SXNKLXZKIQBUAM-GDERXPNDSA-N. The full InChI is InChI=1S/C26H25ClF2N6O/c27-23-12-15(8-9-34-23)24(31)18-11-16(6-7-22(18)30)25(32)36-26(33)17-3-2-10-35(13-17)14-19-20(28)4-1-5-21(19)29/h1,4-9,11-12,17,31-33H,2-3,10,13-14,30H2/b31-24+,32-25-,33-26+.
What are the key properties of [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate?
[4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate has a molecular weight of 510.98 g/mol, XLogP of 5.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(2-chloropyridine-4-carboximidoyl)benzenecarboximidoyl] 1-[(2,6-difluorophenyl)methyl]piperidine-3-carboximidate is sourced from PubChem (CID 139472442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).