(Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

C22H26FN3O2S — CID 130335710

IUPAC(Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1ccc2c(n1)c(CCc1ccc(S(C)(=O)=O)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C22H26FN3O2S/c1-15-4-11-21-22(25-15)20(16(2)26(21)14-18(23)12-13-24)10-7-17-5-8-19(9-6-17)29(3,27)28/h4-6,8-9,11-12H,7,10,13-14,24H2,1-3H3/b18-12-
InChIKeyVEMXPBOWLXFFSF-PDGQHHTCSA-N
MW415.53 g/mol
LogP3.65
Rot. Bonds7

About (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 130335710) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID130335710
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name(Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1ccc2c(n1)c(CCc1ccc(S(C)(=O)=O)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C22H26FN3O2S/c1-15-4-11-21-22(25-15)20(16(2)26(21)14-18(23)12-13-24)10-7-17-5-8-19(9-6-17)29(3,27)28/h4-6,8-9,11-12H,7,10,13-14,24H2,1-3H3/b18-12-
InChIKeyVEMXPBOWLXFFSF-PDGQHHTCSA-N
XLogP3.65
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide
CID 11668719
2-(3-(3-fluorophenylsulfonyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)-N,N-dimethylethanamine
CID 22028187
4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302637
2-(3-(m-tolylsulfonyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanamine
CID 45487099
2-(3-(3-fluorophenylsulfonyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanamine
CID 45487140
PXS-5153A monohydrochloride
CID 145712358
2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 72550747
8-(4-Methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 72550748
(Z)-3-(1-(4-amino-2-fluorobut-2-en-1-yl)-5-(dimethylamino)-2-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide
CID 130302578
(Z)-3-fluoro-4-(2-methyl-5-(methylsulfonyl)-3-phenyl-1H-indol-1-yl)but-2-en-1-amine
CID 130302599
(Z)-3-(1-(4-amino-2-fluorobut-2-en-1-yl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide
CID 130302602
(Z)-4-(1-(4-amino-2-fluorobut-2-en-1-yl)-2-methyl-1H-indol-3-yl)-N,N-dimethylbenzenesulfonamide
CID 130302638

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (CID 130335710) is (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is Cc1ccc2c(n1)c(CCc1ccc(S(C)(=O)=O)cc1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is VEMXPBOWLXFFSF-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-15-4-11-21-22(25-15)20(16(2)26(21)14-18(23)12-13-24)10-7-17-5-8-19(9-6-17)29(3,27)28/h4-6,8-9,11-12H,7,10,13-14,24H2,1-3H3/b18-12-.
What are the key properties of (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 415.53 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 130335710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).