5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

C33H34FN9S — CID 58346457

IUPAC5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
SMILESCCN1CCN(CCn2ncc3c2CCc2c-3sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C33H34FN9S/c1-2-40-10-12-41(13-11-40)14-15-42-29-9-7-26-30-32(35-21-36-33(30)44-31(26)27(29)19-38-42)39-25-6-8-28-23(17-25)18-37-43(28)20-22-4-3-5-24(34)16-22/h3-6,8,16-19,21H,2,7,9-15,20H2,1H3,(H,35,36,39)
InChIKeyHIYRWNKYQIOAFK-UHFFFAOYSA-N
MW607.76 g/mol
LogP5.57
Rot. Bonds8

About 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (PubChem CID 58346457) has the molecular formula C33H34FN9S and a molecular weight of 607.76 g/mol. Its IUPAC name is 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

Molecular Properties

Compound Name5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
PubChem CID58346457
Molecular FormulaC33H34FN9S
Molecular Weight607.76 g/mol
Exact Mass607.26
IUPAC Name5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
SMILESCCN1CCN(CCn2ncc3c2CCc2c-3sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C33H34FN9S/c1-2-40-10-12-41(13-11-40)14-15-42-29-9-7-26-30-32(35-21-36-33(30)44-31(26)27(29)19-38-42)39-25-6-8-28-23(17-25)18-37-43(28)20-22-4-3-5-24(34)16-22/h3-6,8,16-19,21H,2,7,9-15,20H2,1H3,(H,35,36,39)
InChIKeyHIYRWNKYQIOAFK-UHFFFAOYSA-N
XLogP5.57
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?
The IUPAC name of 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (CID 58346457) is 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.
What is the SMILES notation for 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?
The canonical SMILES for 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is CCN1CCN(CCn2ncc3c2CCc2c-3sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?
The InChIKey is HIYRWNKYQIOAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9S/c1-2-40-10-12-41(13-11-40)14-15-42-29-9-7-26-30-32(35-21-36-33(30)44-31(26)27(29)19-38-42)39-25-6-8-28-23(17-25)18-37-43(28)20-22-4-3-5-24(34)16-22/h3-6,8,16-19,21H,2,7,9-15,20H2,1H3,(H,35,36,39).
What are the key properties of 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?
5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine has a molecular weight of 607.76 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethylpiperazin-1-yl)ethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).