13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile

C33H32FN7OS — CID 58116927

IUPAC13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
SMILESCC(C)N(C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C33H32FN7OS/c1-21(2)39(3)12-5-8-30(42)40-13-11-27-29(20-40)43-33-31(27)32(24(16-35)17-36-33)38-26-9-10-28-23(15-26)18-37-41(28)19-22-6-4-7-25(34)14-22/h4-10,14-15,17-18,21H,11-13,19-20H2,1-3H3,(H,36,38)/b8-5+
InChIKeyLGPPNTOFGJQREB-VMPITWQZSA-N
MW593.73 g/mol
LogP6.23
Rot. Bonds8

About 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile

13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile (PubChem CID 58116927) has the molecular formula C33H32FN7OS and a molecular weight of 593.73 g/mol. Its IUPAC name is 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile.

Molecular Properties

Compound Name13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
PubChem CID58116927
Molecular FormulaC33H32FN7OS
Molecular Weight593.73 g/mol
Exact Mass593.24
IUPAC Name13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile
SMILESCC(C)N(C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIInChI=1S/C33H32FN7OS/c1-21(2)39(3)12-5-8-30(42)40-13-11-27-29(20-40)43-33-31(27)32(24(16-35)17-36-33)38-26-9-10-28-23(15-26)18-37-41(28)19-22-6-4-7-25(34)14-22/h4-10,14-15,17-18,21H,11-13,19-20H2,1-3H3,(H,36,38)/b8-5+
InChIKeyLGPPNTOFGJQREB-VMPITWQZSA-N
XLogP6.23
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile with MolForge

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Related Compounds

4-(4-methyl-1H-indol-5-ylamino)-2-(3-oxo-3-(pyrrolidin-1-yl)prop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 24766030
3-methyl-4-(4-methyl-1H-indol-5-ylamino)-2-(3-oxo-3-(pyrrolidin-1-yl)prop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578249
4-(1H-indol-5-ylamino)-2-(3-oxo-3-(pyrrolidin-1-yl)prop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578250
(R)-2-(3-(3-(dimethylamino)pyrrolidin-1-yl)-3-oxoprop-1-enyl)-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578718
(S)-2-(3-(3-(dimethylamino)pyrrolidin-1-yl)-3-oxoprop-1-enyl)-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578719
4-(4-methyl-1H-indol-5-ylamino)-2-(3-oxo-3-(piperidin-1-yl)prop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578720
4-(4-methyl-1H-indol-5-ylamino)-2-(3-oxo-3-(piperazin-1-yl)prop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578755
4-(4-methyl-1H-indol-5-ylamino)-2-(3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578756
3-(5-cyano-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl)-N,N-dimethylacrylamide
CID 44578758
3-(5-cyano-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl)-N,N-diethylacrylamide
CID 44578813
3-(5-cyano-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl)-N-ethylacrylamide
CID 44578814
3-(5-cyano-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl)-N-phenylacrylamide
CID 44578815

Frequently Asked Questions

What is the IUPAC name of 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
The IUPAC name of 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile (CID 58116927) is 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile.
What is the SMILES notation for 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
The canonical SMILES for 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile is CC(C)N(C)C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1.
What is the InChIKey of 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
The InChIKey is LGPPNTOFGJQREB-VMPITWQZSA-N. The full InChI is InChI=1S/C33H32FN7OS/c1-21(2)39(3)12-5-8-30(42)40-13-11-27-29(20-40)43-33-31(27)32(24(16-35)17-36-33)38-26-9-10-28-23(15-26)18-37-41(28)19-22-6-4-7-25(34)14-22/h4-10,14-15,17-18,21H,11-13,19-20H2,1-3H3,(H,36,38)/b8-5+.
What are the key properties of 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile?
13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile has a molecular weight of 593.73 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-[(E)-4-[methyl(propan-2-yl)amino]but-2-enoyl]-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonitrile is sourced from PubChem (CID 58116927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).