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

C23H23Cl2FN6 — CID 58532258

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
SMILESCC(Nn1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN6/c1-14(22-18(24)2-3-19(26)23(22)25)30-31-9-6-20-21(31)10-15(11-28-20)16-12-29-32(13-16)17-4-7-27-8-5-17/h2-3,6,9-14,17,27,30H,4-5,7-8H2,1H3
InChIKeyDNWNJZGGQUPTIQ-UHFFFAOYSA-N
MW473.38 g/mol
LogP5.57
Rot. Bonds5

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

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine (PubChem CID 58532258) has the molecular formula C23H23Cl2FN6 and a molecular weight of 473.38 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
PubChem CID58532258
Molecular FormulaC23H23Cl2FN6
Molecular Weight473.38 g/mol
Exact Mass472.13
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine
SMILESCC(Nn1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN6/c1-14(22-18(24)2-3-19(26)23(22)25)30-31-9-6-20-21(31)10-15(11-28-20)16-12-29-32(13-16)17-4-7-27-8-5-17/h2-3,6,9-14,17,27,30H,4-5,7-8H2,1H3
InChIKeyDNWNJZGGQUPTIQ-UHFFFAOYSA-N
XLogP5.57
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine (CID 58532258) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine is CC(Nn1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
The InChIKey is DNWNJZGGQUPTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6/c1-14(22-18(24)2-3-19(26)23(22)25)30-31-9-6-20-21(31)10-15(11-28-20)16-12-29-32(13-16)17-4-7-27-8-5-17/h2-3,6,9-14,17,27,30H,4-5,7-8H2,1H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine has a molecular weight of 473.38 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-amine is sourced from PubChem (CID 58532258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).