N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine

C18H14Cl2FN5 — CID 58532381

IUPACN-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
SMILESCn1cc(-c2cnc3ccn(NCc4c(Cl)ccc(F)c4Cl)c3c2)cn1
InChIInChI=1S/C18H14Cl2FN5/c1-25-10-12(8-23-25)11-6-17-16(22-7-11)4-5-26(17)24-9-13-14(19)2-3-15(21)18(13)20/h2-8,10,24H,9H2,1H3
InChIKeyDVRCEPBZEBJJRA-UHFFFAOYSA-N
MW390.25 g/mol
LogP4.63
Rot. Bonds4

About N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine

N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine (PubChem CID 58532381) has the molecular formula C18H14Cl2FN5 and a molecular weight of 390.25 g/mol. Its IUPAC name is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine.

Molecular Properties

Compound NameN-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
PubChem CID58532381
Molecular FormulaC18H14Cl2FN5
Molecular Weight390.25 g/mol
Exact Mass389.06
IUPAC NameN-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
SMILESCn1cc(-c2cnc3ccn(NCc4c(Cl)ccc(F)c4Cl)c3c2)cn1
InChIInChI=1S/C18H14Cl2FN5/c1-25-10-12(8-23-25)11-6-17-16(22-7-11)4-5-26(17)24-9-13-14(19)2-3-15(21)18(13)20/h2-8,10,24H,9H2,1H3
InChIKeyDVRCEPBZEBJJRA-UHFFFAOYSA-N
XLogP4.63
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The IUPAC name of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine (CID 58532381) is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine.
What is the SMILES notation for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The canonical SMILES for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine is Cn1cc(-c2cnc3ccn(NCc4c(Cl)ccc(F)c4Cl)c3c2)cn1.
What is the InChIKey of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The InChIKey is DVRCEPBZEBJJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN5/c1-25-10-12(8-23-25)11-6-17-16(22-7-11)4-5-26(17)24-9-13-14(19)2-3-15(21)18(13)20/h2-8,10,24H,9H2,1H3.
What are the key properties of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine has a molecular weight of 390.25 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine is sourced from PubChem (CID 58532381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).