(E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride

C19H21Cl2FN4O — CID 42635931

IUPAC(E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.NC[C@H](Cc1cccc(F)c1)NC(=O)/C=C/c1c[nH]c2ncccc12
InChIInChI=1S/C19H19FN4O.2ClH/c20-15-4-1-3-13(9-15)10-16(11-21)24-18(25)7-6-14-12-23-19-17(14)5-2-8-22-19;;/h1-9,12,16H,10-11,21H2,(H,22,23)(H,24,25);2*1H/b7-6+;;/t16-;;/m0../s1
InChIKeyAEBRZLNRRTVYQU-BRAFVQEPSA-N
MW411.31 g/mol
LogP3.24
Rot. Bonds6

About (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride

(E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride (PubChem CID 42635931) has the molecular formula C19H21Cl2FN4O and a molecular weight of 411.31 g/mol. Its IUPAC name is (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
PubChem CID42635931
Molecular FormulaC19H21Cl2FN4O
Molecular Weight411.31 g/mol
Exact Mass410.11
IUPAC Name(E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.NC[C@H](Cc1cccc(F)c1)NC(=O)/C=C/c1c[nH]c2ncccc12
InChIInChI=1S/C19H19FN4O.2ClH/c20-15-4-1-3-13(9-15)10-16(11-21)24-18(25)7-6-14-12-23-19-17(14)5-2-8-22-19;;/h1-9,12,16H,10-11,21H2,(H,22,23)(H,24,25);2*1H/b7-6+;;/t16-;;/m0../s1
InChIKeyAEBRZLNRRTVYQU-BRAFVQEPSA-N
XLogP3.24
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride with MolForge

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Related Compounds

(E)-N-[(2S)-1-amino-3-[3-(aminomethyl)phenyl]propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;trihydrochloride
CID 69009605
(E)-N-[(2S)-1-amino-3-naphthalen-2-ylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42635841
(E)-N-[(2S)-1-amino-3-(4-chlorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
CID 42635925
N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014924
N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014504
(E)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42636362
N-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69012171
tert-butyl N-[(2S)-3-phenyl-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]carbamate
CID 69082890
3-[(2R)-2-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoylamino]propyl]indole-1-carboxamide
CID 91035630
2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 170983152
methyl 3-(3-fluorophenyl)-2-[[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 102132663
N-[1-(3-fluorophenyl)-3-hydroxypropan-2-yl]prop-2-enamide
CID 139015337

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride (CID 42635931) is (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride is Cl.Cl.NC[C@H](Cc1cccc(F)c1)NC(=O)/C=C/c1c[nH]c2ncccc12.
What is the InChIKey of (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride?
The InChIKey is AEBRZLNRRTVYQU-BRAFVQEPSA-N. The full InChI is InChI=1S/C19H19FN4O.2ClH/c20-15-4-1-3-13(9-15)10-16(11-21)24-18(25)7-6-14-12-23-19-17(14)5-2-8-22-19;;/h1-9,12,16H,10-11,21H2,(H,22,23)(H,24,25);2*1H/b7-6+;;/t16-;;/m0../s1.
What are the key properties of (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride?
(E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride has a molecular weight of 411.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride is sourced from PubChem (CID 42635931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).