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

C21H19Cl2FN4O2 — CID 46215820

IUPAC(2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C[C@H](O)CO)c3)cc12
InChIInChI=1S/C21H19Cl2FN4O2/c1-11(19-17(22)2-3-18(24)20(19)23)16-7-26-21-15(16)4-12(5-25-21)13-6-27-28(8-13)9-14(30)10-29/h2-8,11,14,29-30H,9-10H2,1H3,(H,25,26)/t11-,14-/m0/s1
InChIKeyOACQIEBCDXRXNW-FZMZJTMJSA-N
MW449.31 g/mol
LogP4.38
Rot. Bonds6

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

(2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 46215820) has the molecular formula C21H19Cl2FN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is (2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID46215820
Molecular FormulaC21H19Cl2FN4O2
Molecular Weight449.31 g/mol
Exact Mass448.09
IUPAC Name(2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C[C@H](O)CO)c3)cc12
InChIInChI=1S/C21H19Cl2FN4O2/c1-11(19-17(22)2-3-18(24)20(19)23)16-7-26-21-15(16)4-12(5-25-21)13-6-27-28(8-13)9-14(30)10-29/h2-8,11,14,29-30H,9-10H2,1H3,(H,25,26)/t11-,14-/m0/s1
InChIKeyOACQIEBCDXRXNW-FZMZJTMJSA-N
XLogP4.38
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.38
H-Bond Donors ≤ 53
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 (2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol (CID 46215820) is (2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol is C[C@H](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C[C@H](O)CO)c3)cc12.
What is the InChIKey of (2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is OACQIEBCDXRXNW-FZMZJTMJSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O2/c1-11(19-17(22)2-3-18(24)20(19)23)16-7-26-21-15(16)4-12(5-25-21)13-6-27-28(8-13)9-14(30)10-29/h2-8,11,14,29-30H,9-10H2,1H3,(H,25,26)/t11-,14-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol?
(2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 449.31 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 46215820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).