5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine

C12H11ClF2IN4P — CID 142334410

IUPAC5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine
SMILESC=C/C=C(\C)Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C12H11ClF2IN4P/c1-3-4-6(2)17-7-5-8(13)18-11-9(7)19-12(10(14)15)20(11)21-16/h3-5,10,21H,1H2,2H3,(H,17,18)/b6-4+
InChIKeyGJBCVGQVWZYYOY-GQCTYLIASA-N
MW442.58 g/mol
LogP5.32
Rot. Bonds5

About 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine (PubChem CID 142334410) has the molecular formula C12H11ClF2IN4P and a molecular weight of 442.58 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine
PubChem CID142334410
Molecular FormulaC12H11ClF2IN4P
Molecular Weight442.58 g/mol
Exact Mass441.94
IUPAC Name5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine
SMILESC=C/C=C(\C)Nc1cc(Cl)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C12H11ClF2IN4P/c1-3-4-6(2)17-7-5-8(13)18-11-9(7)19-12(10(14)15)20(11)21-16/h3-5,10,21H,1H2,2H3,(H,17,18)/b6-4+
InChIKeyGJBCVGQVWZYYOY-GQCTYLIASA-N
XLogP5.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine (CID 142334410) is 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine is C=C/C=C(\C)Nc1cc(Cl)nc2c1nc(C(F)F)n2PI.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine?
The InChIKey is GJBCVGQVWZYYOY-GQCTYLIASA-N. The full InChI is InChI=1S/C12H11ClF2IN4P/c1-3-4-6(2)17-7-5-8(13)18-11-9(7)19-12(10(14)15)20(11)21-16/h3-5,10,21H,1H2,2H3,(H,17,18)/b6-4+.
What are the key properties of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine has a molecular weight of 442.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[(2E)-penta-2,4-dien-2-yl]imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 142334410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).