amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate

C21H15ClF2N4O3 — CID 148749597

IUPACamino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate
SMILES[H]/N=C(\ON)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H15ClF2N4O3/c22-14-5-6-19(27-10-14)28-21(30)15-9-17(24)16(23)7-13(15)8-18(29)11-1-3-12(4-2-11)20(25)31-26/h1-7,9-10,25H,8,26H2,(H,27,28,30)/b25-20-
InChIKeyOEKXILWOQGEDEV-QQTULTPQSA-N
MW444.83 g/mol
LogP3.91
Rot. Bonds6

About amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate

amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate (PubChem CID 148749597) has the molecular formula C21H15ClF2N4O3 and a molecular weight of 444.83 g/mol. Its IUPAC name is amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate.

Molecular Properties

Compound Nameamino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate
PubChem CID148749597
Molecular FormulaC21H15ClF2N4O3
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC Nameamino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate
SMILES[H]/N=C(\ON)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H15ClF2N4O3/c22-14-5-6-19(27-10-14)28-21(30)15-9-17(24)16(23)7-13(15)8-18(29)11-1-3-12(4-2-11)20(25)31-26/h1-7,9-10,25H,8,26H2,(H,27,28,30)/b25-20-
InChIKeyOEKXILWOQGEDEV-QQTULTPQSA-N
XLogP3.91
TPSA118.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate?
The IUPAC name of amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate (CID 148749597) is amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate.
What is the SMILES notation for amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate?
The canonical SMILES for amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate is [H]/N=C(\ON)c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate?
The InChIKey is OEKXILWOQGEDEV-QQTULTPQSA-N. The full InChI is InChI=1S/C21H15ClF2N4O3/c22-14-5-6-19(27-10-14)28-21(30)15-9-17(24)16(23)7-13(15)8-18(29)11-1-3-12(4-2-11)20(25)31-26/h1-7,9-10,25H,8,26H2,(H,27,28,30)/b25-20-.
What are the key properties of amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate?
amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate has a molecular weight of 444.83 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate is sourced from PubChem (CID 148749597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).