4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide

C23H23Cl2FN6O2S — CID 67363846

IUPAC4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCN(S(N)(=O)=O)CC4)c3)cc12
InChIInChI=1S/C23H23Cl2FN6O2S/c1-13(21-19(24)2-3-20(26)22(21)25)18-11-29-23-17(18)8-14(9-28-23)15-10-30-32(12-15)16-4-6-31(7-5-16)35(27,33)34/h2-3,8-13,16H,4-7H2,1H3,(H,28,29)(H2,27,33,34)
InChIKeyYVWKVOQIBDITPT-UHFFFAOYSA-N
MW537.45 g/mol
LogP4.86
Rot. Bonds5

About 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide

4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide (PubChem CID 67363846) has the molecular formula C23H23Cl2FN6O2S and a molecular weight of 537.45 g/mol. Its IUPAC name is 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide
PubChem CID67363846
Molecular FormulaC23H23Cl2FN6O2S
Molecular Weight537.45 g/mol
Exact Mass536.10
IUPAC Name4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCN(S(N)(=O)=O)CC4)c3)cc12
InChIInChI=1S/C23H23Cl2FN6O2S/c1-13(21-19(24)2-3-20(26)22(21)25)18-11-29-23-17(18)8-14(9-28-23)15-10-30-32(12-15)16-4-6-31(7-5-16)35(27,33)34/h2-3,8-13,16H,4-7H2,1H3,(H,28,29)(H2,27,33,34)
InChIKeyYVWKVOQIBDITPT-UHFFFAOYSA-N
XLogP4.86
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
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 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide?
The IUPAC name of 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide (CID 67363846) is 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide?
The canonical SMILES for 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide is CC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCN(S(N)(=O)=O)CC4)c3)cc12.
What is the InChIKey of 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide?
The InChIKey is YVWKVOQIBDITPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O2S/c1-13(21-19(24)2-3-20(26)22(21)25)18-11-29-23-17(18)8-14(9-28-23)15-10-30-32(12-15)16-4-6-31(7-5-16)35(27,33)34/h2-3,8-13,16H,4-7H2,1H3,(H,28,29)(H2,27,33,34).
What are the key properties of 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide?
4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide has a molecular weight of 537.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-sulfonamide is sourced from PubChem (CID 67363846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).