2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C23H21Cl3FN5 — CID 118988690

IUPAC2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c(Cl)[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H21Cl3FN5/c1-12(20-17(24)2-3-18(27)21(20)25)19-16-8-13(9-29-23(16)31-22(19)26)14-10-30-32(11-14)15-4-6-28-7-5-15/h2-3,8-12,15,28H,4-7H2,1H3,(H,29,31)
InChIKeyNVCAQBGYUDDZNM-UHFFFAOYSA-N
MW492.81 g/mol
LogP6.60
Rot. Bonds4

About 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 118988690) has the molecular formula C23H21Cl3FN5 and a molecular weight of 492.81 g/mol. Its IUPAC name is 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID118988690
Molecular FormulaC23H21Cl3FN5
Molecular Weight492.81 g/mol
Exact Mass491.08
IUPAC Name2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c(Cl)[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H21Cl3FN5/c1-12(20-17(24)2-3-18(27)21(20)25)19-16-8-13(9-29-23(16)31-22(19)26)14-10-30-32(11-14)15-4-6-28-7-5-15/h2-3,8-12,15,28H,4-7H2,1H3,(H,29,31)
InChIKeyNVCAQBGYUDDZNM-UHFFFAOYSA-N
XLogP6.60
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.81
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 118988690) is 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is CC(c1c(Cl)ccc(F)c1Cl)c1c(Cl)[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NVCAQBGYUDDZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3FN5/c1-12(20-17(24)2-3-18(27)21(20)25)19-16-8-13(9-29-23(16)31-22(19)26)14-10-30-32(11-14)15-4-6-28-7-5-15/h2-3,8-12,15,28H,4-7H2,1H3,(H,29,31).
What are the key properties of 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 492.81 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118988690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).