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

C19H16Cl2FN5 — CID 58532499

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
SMILESCC(Nn1ccc2ncc(-c3cnn(C)c3)cc21)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H16Cl2FN5/c1-11(18-14(20)3-4-15(22)19(18)21)25-27-6-5-16-17(27)7-12(8-23-16)13-9-24-26(2)10-13/h3-11,25H,1-2H3
InChIKeyCLIQMPHRTJWNOE-UHFFFAOYSA-N
MW404.28 g/mol
LogP5.19
Rot. Bonds4

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

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine (PubChem CID 58532499) has the molecular formula C19H16Cl2FN5 and a molecular weight of 404.28 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
PubChem CID58532499
Molecular FormulaC19H16Cl2FN5
Molecular Weight404.28 g/mol
Exact Mass403.08
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
SMILESCC(Nn1ccc2ncc(-c3cnn(C)c3)cc21)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H16Cl2FN5/c1-11(18-14(20)3-4-15(22)19(18)21)25-27-6-5-16-17(27)7-12(8-23-16)13-9-24-26(2)10-13/h3-11,25H,1-2H3
InChIKeyCLIQMPHRTJWNOE-UHFFFAOYSA-N
XLogP5.19
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 55.19
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-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine (CID 58532499) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine is CC(Nn1ccc2ncc(-c3cnn(C)c3)cc21)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The InChIKey is CLIQMPHRTJWNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN5/c1-11(18-14(20)3-4-15(22)19(18)21)25-27-6-5-16-17(27)7-12(8-23-16)13-9-24-26(2)10-13/h3-11,25H,1-2H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine has a molecular weight of 404.28 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine is sourced from PubChem (CID 58532499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).