2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol

C20H19Cl2FN4O — CID 163952220

IUPAC2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(C(=CN)/C=N/CCO)cc12
InChIInChI=1S/C20H19Cl2FN4O/c1-11(18-16(21)2-3-17(23)19(18)22)15-10-27-20-14(15)6-12(9-26-20)13(7-24)8-25-4-5-28/h2-3,6-11,28H,4-5,24H2,1H3,(H,26,27)/b13-7?,25-8+/t11-/m0/s1
InChIKeyLTGLKOURQNRDEP-MHFPDNFKSA-N
MW421.30 g/mol
LogP4.52
Rot. Bonds6

About 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol

2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol (PubChem CID 163952220) has the molecular formula C20H19Cl2FN4O and a molecular weight of 421.30 g/mol. Its IUPAC name is 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol.

Molecular Properties

Compound Name2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol
PubChem CID163952220
Molecular FormulaC20H19Cl2FN4O
Molecular Weight421.30 g/mol
Exact Mass420.09
IUPAC Name2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol
SMILESC[C@H](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(C(=CN)/C=N/CCO)cc12
InChIInChI=1S/C20H19Cl2FN4O/c1-11(18-16(21)2-3-17(23)19(18)22)15-10-27-20-14(15)6-12(9-26-20)13(7-24)8-25-4-5-28/h2-3,6-11,28H,4-5,24H2,1H3,(H,26,27)/b13-7?,25-8+/t11-/m0/s1
InChIKeyLTGLKOURQNRDEP-MHFPDNFKSA-N
XLogP4.52
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine
CID 46215647
[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone
CID 77273371
3-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide
CID 67364752
methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate
CID 67362909
2-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,2-dimethylpropanamide
CID 67365493
4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 54674989
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
(2R)-3-[4-[3-[(1S)-1-(2-chloro-6-ethoxy-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
CID 58516035
4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide
CID 67364058
5-[(Z)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine
CID 134268800
[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-5-yl]methanol
CID 54674987
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 67362911

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol?
The IUPAC name of 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol (CID 163952220) is 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol.
What is the SMILES notation for 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol?
The canonical SMILES for 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol is C[C@H](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(C(=CN)/C=N/CCO)cc12.
What is the InChIKey of 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol?
The InChIKey is LTGLKOURQNRDEP-MHFPDNFKSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O/c1-11(18-16(21)2-3-17(23)19(18)22)15-10-27-20-14(15)6-12(9-26-20)13(7-24)8-25-4-5-28/h2-3,6-11,28H,4-5,24H2,1H3,(H,26,27)/b13-7?,25-8+/t11-/m0/s1.
What are the key properties of 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol?
2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol has a molecular weight of 421.30 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-2-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enylidene]amino]ethanol is sourced from PubChem (CID 163952220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).