N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine

C22H16Cl2FN5 — CID 58532288

IUPACN-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine
SMILESCN(Cc1c(Cl)ccc(F)c1Cl)n1ccc2ncc(-c3ccc4[nH]ncc4c3)cc21
InChIInChI=1S/C22H16Cl2FN5/c1-29(12-16-17(23)3-4-18(25)22(16)24)30-7-6-20-21(30)9-14(10-26-20)13-2-5-19-15(8-13)11-27-28-19/h2-11H,12H2,1H3,(H,27,28)
InChIKeyVGFUTTVIMMJIKC-UHFFFAOYSA-N
MW440.31 g/mol
LogP5.79
Rot. Bonds4

About N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine

N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine (PubChem CID 58532288) has the molecular formula C22H16Cl2FN5 and a molecular weight of 440.31 g/mol. Its IUPAC name is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine.

Molecular Properties

Compound NameN-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine
PubChem CID58532288
Molecular FormulaC22H16Cl2FN5
Molecular Weight440.31 g/mol
Exact Mass439.08
IUPAC NameN-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine
SMILESCN(Cc1c(Cl)ccc(F)c1Cl)n1ccc2ncc(-c3ccc4[nH]ncc4c3)cc21
InChIInChI=1S/C22H16Cl2FN5/c1-29(12-16-17(23)3-4-18(25)22(16)24)30-7-6-20-21(30)9-14(10-26-20)13-2-5-19-15(8-13)11-27-28-19/h2-11H,12H2,1H3,(H,27,28)
InChIKeyVGFUTTVIMMJIKC-UHFFFAOYSA-N
XLogP5.79
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.31
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine?
The IUPAC name of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine (CID 58532288) is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine.
What is the SMILES notation for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine?
The canonical SMILES for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine is CN(Cc1c(Cl)ccc(F)c1Cl)n1ccc2ncc(-c3ccc4[nH]ncc4c3)cc21.
What is the InChIKey of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine?
The InChIKey is VGFUTTVIMMJIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN5/c1-29(12-16-17(23)3-4-18(25)22(16)24)30-7-6-20-21(30)9-14(10-26-20)13-2-5-19-15(8-13)11-27-28-19/h2-11H,12H2,1H3,(H,27,28).
What are the key properties of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine?
N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine has a molecular weight of 440.31 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1H-indazol-5-yl)-N-methylpyrrolo[3,2-b]pyridin-1-amine is sourced from PubChem (CID 58532288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).