2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H30FN7O2S2 — CID 156693007

IUPAC2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c2nc(N3CCNCC3)ccc2n1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H30FN7O2S2/c1-3-24-30(37(2)31-36-28(26(19-33)42-31)22-9-11-23(32)12-10-22)29-25(13-14-27(35-29)38-17-15-34-16-18-38)39(24)43(40,41)20-21-7-5-4-6-8-21/h4-14,34H,3,15-18,20H2,1-2H3
InChIKeyGFJJCFSMLMZMIW-UHFFFAOYSA-N
MW615.76 g/mol
LogP5.29
Rot. Bonds8

About 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 156693007) has the molecular formula C31H30FN7O2S2 and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID156693007
Molecular FormulaC31H30FN7O2S2
Molecular Weight615.76 g/mol
Exact Mass615.19
IUPAC Name2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c2nc(N3CCNCC3)ccc2n1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H30FN7O2S2/c1-3-24-30(37(2)31-36-28(26(19-33)42-31)22-9-11-23(32)12-10-22)29-25(13-14-27(35-29)38-17-15-34-16-18-38)39(24)43(40,41)20-21-7-5-4-6-8-21/h4-14,34H,3,15-18,20H2,1-2H3
InChIKeyGFJJCFSMLMZMIW-UHFFFAOYSA-N
XLogP5.29
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-({2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl}methyl)methanesulfonamide
CID 21083894
3-(3-((4-(4-Fluorophenyl) thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl) piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanenitrile
CID 117762471
US9670204, 136 2-((2-ethyl-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90421105
US9670204, 90 N-(6-(1-(3-aminopropylsulfonyl)piperidin-4-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78426435
N-(1-(2-ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl)methane-sulfonamide
CID 117763738
N-((1-(2-ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-3-yl)methyl) methanesulfonamide
CID 117764386
2-(3-((4-(4-Fluorophenyl) thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl)acetonitrile
CID 117794789
6-[[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 134456105
US20230295159, Example 20
CID 162434425
US20230295159, Example 17
CID 164013226
US20230295159, Example 21
CID 166933623
US20230295159, Example 19
CID 166933666

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 156693007) is 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c2nc(N3CCNCC3)ccc2n1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is GFJJCFSMLMZMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2S2/c1-3-24-30(37(2)31-36-28(26(19-33)42-31)22-9-11-23(32)12-10-22)29-25(13-14-27(35-29)38-17-15-34-16-18-38)39(24)43(40,41)20-21-7-5-4-6-8-21/h4-14,34H,3,15-18,20H2,1-2H3.
What are the key properties of 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 615.76 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylsulfonyl-2-ethyl-5-piperazin-1-ylpyrrolo[3,2-b]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 156693007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).