1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine

C23H22Cl2FN5 — CID 54596150

IUPAC1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIInChI=1S/C23H22Cl2FN5/c1-14(22-18(24)2-3-19(26)23(22)25)30-9-6-20-21(30)10-15(11-28-20)16-12-29-31(13-16)17-4-7-27-8-5-17/h2-3,6,9-14,17,27H,4-5,7-8H2,1H3/t14-/m1/s1
InChIKeyDLGPYOKGGWXLHS-CQSZACIVSA-N
MW458.37 g/mol
LogP5.88
Rot. Bonds4

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

1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 54596150) has the molecular formula C23H22Cl2FN5 and a molecular weight of 458.37 g/mol. Its IUPAC name is 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID54596150
Molecular FormulaC23H22Cl2FN5
Molecular Weight458.37 g/mol
Exact Mass457.12
IUPAC Name1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIInChI=1S/C23H22Cl2FN5/c1-14(22-18(24)2-3-19(26)23(22)25)30-9-6-20-21(30)10-15(11-28-20)16-12-29-31(13-16)17-4-7-27-8-5-17/h2-3,6,9-14,17,27H,4-5,7-8H2,1H3/t14-/m1/s1
InChIKeyDLGPYOKGGWXLHS-CQSZACIVSA-N
XLogP5.88
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.88
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 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 54596150) is 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine is C[C@H](c1c(Cl)ccc(F)c1Cl)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21.
What is the InChIKey of 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is DLGPYOKGGWXLHS-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22Cl2FN5/c1-14(22-18(24)2-3-19(26)23(22)25)30-9-6-20-21(30)10-15(11-28-20)16-12-29-31(13-16)17-4-7-27-8-5-17/h2-3,6,9-14,17,27H,4-5,7-8H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 458.37 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 54596150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).