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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Related Compounds

N-[2-(5-Chloro-2-Fluorophenyl)pyridin-4-Yl]-2-[(Piperidin-4-Yl)methyl]-2h-Pyrazolo[4,3-B]pyridin-7-Amine
CID 54671256
(3R)-1-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-3-amine
CID 71254066
Dibutyl-[3-(2,4-dichloro-phenyl)-1,5-dimethyl-1H-pyrazolo[4,3-b]pyridin-7-yl]-amine
CID 9909978
Butyl-[3-(2,4-dichloro-phenyl)-1,5-dimethyl-1H-pyrazolo[4,3-b]pyridin-7-yl]-pentyl-amine
CID 10388138
5-Methyl-7-(dipropylamino)-2-methyl-3-(2,4-dichlorophenyl)pyrazolo[4,3-b]pyridine
CID 9908466
N-(2-(5-chloro-2-fluorophenyl)-5-methylpyridin-4-yl)-1H-pyrazolo[4,3-b]pyridin-7-amine
CID 54670128
N-(2-(5-chloro-2-fluorophenyl)pyridin-4-yl)-1H-pyrazolo[4,3-b]pyridin-7-amine
CID 54671064
US10435405, Example 168
CID 134327779
US10435405, Example 176
CID 134327831
US10435405, Example 189
CID 134327888
US10435405, Example 174
CID 134328121
US10435405, Example 122
CID 134328239

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).