1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine

C33H36FN9 — CID 145247357

IUPAC1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine
SMILESC=c1[nH]nc(-c2cc3c(-c4cc(F)cc(CCCN(C)C)c4)cncc3[nH]2)/c1=C/C(=C\C)c1cncc(N2CC(N)C2)n1
InChIInChI=1S/C33H36FN9/c1-5-22(30-15-37-17-32(39-30)43-18-25(35)19-43)12-26-20(2)40-41-33(26)29-13-27-28(14-36-16-31(27)38-29)23-9-21(10-24(34)11-23)7-6-8-42(3)4/h5,9-17,25,38,40H,2,6-8,18-19,35H2,1,3-4H3/b22-5+,26-12+
InChIKeyUWFIJIUDRZXGEY-AMTXCWGYSA-N
MW577.71 g/mol
LogP3.48
Rot. Bonds9

About 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine

1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine (PubChem CID 145247357) has the molecular formula C33H36FN9 and a molecular weight of 577.71 g/mol. Its IUPAC name is 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine.

Molecular Properties

Compound Name1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine
PubChem CID145247357
Molecular FormulaC33H36FN9
Molecular Weight577.71 g/mol
Exact Mass577.31
IUPAC Name1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine
SMILESC=c1[nH]nc(-c2cc3c(-c4cc(F)cc(CCCN(C)C)c4)cncc3[nH]2)/c1=C/C(=C\C)c1cncc(N2CC(N)C2)n1
InChIInChI=1S/C33H36FN9/c1-5-22(30-15-37-17-32(39-30)43-18-25(35)19-43)12-26-20(2)40-41-33(26)29-13-27-28(14-36-16-31(27)38-29)23-9-21(10-24(34)11-23)7-6-8-42(3)4/h5,9-17,25,38,40H,2,6-8,18-19,35H2,1,3-4H3/b22-5+,26-12+
InChIKeyUWFIJIUDRZXGEY-AMTXCWGYSA-N
XLogP3.48
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[(3E)-3-[(5E)-5-ethylidene-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyrazin-2-yl]azetidin-3-amine
CID 145245987
3-[3-[2-[5-(3-ethyl-1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145249013
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254360
N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251209
1-[6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
CID 161237105
3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
CID 137116915
(3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145254896
N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145254363
1-[6-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine
CID 137117012
1-[6-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
CID 137112098
3-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylpropan-1-amine
CID 145251318
3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145252239

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine?
The IUPAC name of 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine (CID 145247357) is 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine.
What is the SMILES notation for 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine?
The canonical SMILES for 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine is C=c1[nH]nc(-c2cc3c(-c4cc(F)cc(CCCN(C)C)c4)cncc3[nH]2)/c1=C/C(=C\C)c1cncc(N2CC(N)C2)n1.
What is the InChIKey of 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine?
The InChIKey is UWFIJIUDRZXGEY-AMTXCWGYSA-N. The full InChI is InChI=1S/C33H36FN9/c1-5-22(30-15-37-17-32(39-30)43-18-25(35)19-43)12-26-20(2)40-41-33(26)29-13-27-28(14-36-16-31(27)38-29)23-9-21(10-24(34)11-23)7-6-8-42(3)4/h5,9-17,25,38,40H,2,6-8,18-19,35H2,1,3-4H3/b22-5+,26-12+.
What are the key properties of 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine?
1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine has a molecular weight of 577.71 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine is sourced from PubChem (CID 145247357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).