2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

C32H30FN9OS — CID 58346495

IUPAC2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C32H30FN9OS/c1-39-9-11-40(12-10-39)28(43)18-41-17-25-26(38-41)7-6-24-29-31(34-19-35-32(29)44-30(24)25)37-23-5-8-27-21(14-23)15-36-42(27)16-20-3-2-4-22(33)13-20/h2-5,8,13-15,17,19H,6-7,9-12,16,18H2,1H3,(H,34,35,37)
InChIKeyCISBJLPORKJHMW-UHFFFAOYSA-N
MW607.72 g/mol
LogP4.71
Rot. Bonds6

About 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 58346495) has the molecular formula C32H30FN9OS and a molecular weight of 607.72 g/mol. Its IUPAC name is 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID58346495
Molecular FormulaC32H30FN9OS
Molecular Weight607.72 g/mol
Exact Mass607.23
IUPAC Name2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C32H30FN9OS/c1-39-9-11-40(12-10-39)28(43)18-41-17-25-26(38-41)7-6-24-29-31(34-19-35-32(29)44-30(24)25)37-23-5-8-27-21(14-23)15-36-42(27)16-20-3-2-4-22(33)13-20/h2-5,8,13-15,17,19H,6-7,9-12,16,18H2,1H3,(H,34,35,37)
InChIKeyCISBJLPORKJHMW-UHFFFAOYSA-N
XLogP4.71
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.72
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 58346495) is 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CISBJLPORKJHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN9OS/c1-39-9-11-40(12-10-39)28(43)18-41-17-25-26(38-41)7-6-24-29-31(34-19-35-32(29)44-30(24)25)37-23-5-8-27-21(14-23)15-36-42(27)16-20-3-2-4-22(33)13-20/h2-5,8,13-15,17,19H,6-7,9-12,16,18H2,1H3,(H,34,35,37).
What are the key properties of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 607.72 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58346495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).