5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane

C19H20ClF2IN7OP — CID 142334704

IUPAC5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3PI)cccc1-c1ncn(C)n1
InChIInChI=1S/C17H14ClF2IN7OP.C2H6/c1-27-7-22-15(26-27)8-4-3-5-9(13(8)29-2)23-10-6-11(18)24-16-12(10)25-17(14(19)20)28(16)30-21;1-2/h3-7,14,30H,1-2H3,(H,23,24);1-2H3
InChIKeyGDRSLMSMJAXXFL-UHFFFAOYSA-N
MW593.74 g/mol
LogP6.39
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane

5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane (PubChem CID 142334704) has the molecular formula C19H20ClF2IN7OP and a molecular weight of 593.74 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane
PubChem CID142334704
Molecular FormulaC19H20ClF2IN7OP
Molecular Weight593.74 g/mol
Exact Mass593.02
IUPAC Name5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3PI)cccc1-c1ncn(C)n1
InChIInChI=1S/C17H14ClF2IN7OP.C2H6/c1-27-7-22-15(26-27)8-4-3-5-9(13(8)29-2)23-10-6-11(18)24-16-12(10)25-17(14(19)20)28(16)30-21;1-2/h3-7,14,30H,1-2H3,(H,23,24);1-2H3
InChIKeyGDRSLMSMJAXXFL-UHFFFAOYSA-N
XLogP6.39
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane?
The IUPAC name of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane (CID 142334704) is 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane is CC.COc1c(Nc2cc(Cl)nc3c2nc(C(F)F)n3PI)cccc1-c1ncn(C)n1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane?
The InChIKey is GDRSLMSMJAXXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2IN7OP.C2H6/c1-27-7-22-15(26-27)8-4-3-5-9(13(8)29-2)23-10-6-11(18)24-16-12(10)25-17(14(19)20)28(16)30-21;1-2/h3-7,14,30H,1-2H3,(H,23,24);1-2H3.
What are the key properties of 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane?
5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane has a molecular weight of 593.74 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane is sourced from PubChem (CID 142334704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).