6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine

C17H16ClF2N7O2 — CID 164549037

IUPAC6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine
SMILESCOc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(OC)C(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C17H16ClF2N7O2/c1-26-9-6-8(18)17(29-3)22-10(9)11(27-5-4-21-7-27)12(26)15-23-16(25-24-15)13(28-2)14(19)20/h4-7,13-14H,1-3H3,(H,23,24,25)
InChIKeyGMZUYQRBDMRXRH-UHFFFAOYSA-N
MW423.81 g/mol
LogP3.16
Rot. Bonds6

About 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine

6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine (PubChem CID 164549037) has the molecular formula C17H16ClF2N7O2 and a molecular weight of 423.81 g/mol. Its IUPAC name is 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine
PubChem CID164549037
Molecular FormulaC17H16ClF2N7O2
Molecular Weight423.81 g/mol
Exact Mass423.10
IUPAC Name6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine
SMILESCOc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(OC)C(F)F)n3)n(C)c2cc1Cl
InChIInChI=1S/C17H16ClF2N7O2/c1-26-9-6-8(18)17(29-3)22-10(9)11(27-5-4-21-7-27)12(26)15-23-16(25-24-15)13(28-2)14(19)20/h4-7,13-14H,1-3H3,(H,23,24,25)
InChIKeyGMZUYQRBDMRXRH-UHFFFAOYSA-N
XLogP3.16
TPSA95.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine?
The IUPAC name of 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine (CID 164549037) is 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine is COc1nc2c(-n3ccnc3)c(-c3n[nH]c(C(OC)C(F)F)n3)n(C)c2cc1Cl.
What is the InChIKey of 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine?
The InChIKey is GMZUYQRBDMRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N7O2/c1-26-9-6-8(18)17(29-3)22-10(9)11(27-5-4-21-7-27)12(26)15-23-16(25-24-15)13(28-2)14(19)20/h4-7,13-14H,1-3H3,(H,23,24,25).
What are the key properties of 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine?
6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine has a molecular weight of 423.81 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-(2,2-difluoro-1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-3-imidazol-1-yl-5-methoxy-1-methylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 164549037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).