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

C32H32FN9S — CID 58346557

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
SMILESCN1CCN(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C32H32FN9S/c1-39-9-11-40(12-10-39)13-14-41-19-26-27(38-41)7-6-25-29-31(34-20-35-32(29)43-30(25)26)37-24-5-8-28-22(16-24)17-36-42(28)18-21-3-2-4-23(33)15-21/h2-5,8,15-17,19-20H,6-7,9-14,18H2,1H3,(H,34,35,37)
InChIKeyKCJXEPBMZYYYFE-UHFFFAOYSA-N
MW593.74 g/mol
LogP5.18
Rot. Bonds7

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

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (PubChem CID 58346557) has the molecular formula C32H32FN9S and a molecular weight of 593.74 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
PubChem CID58346557
Molecular FormulaC32H32FN9S
Molecular Weight593.74 g/mol
Exact Mass593.25
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
SMILESCN1CCN(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIInChI=1S/C32H32FN9S/c1-39-9-11-40(12-10-39)13-14-41-19-26-27(38-41)7-6-25-29-31(34-20-35-32(29)43-30(25)26)37-24-5-8-28-22(16-24)17-36-42(28)18-21-3-2-4-23(33)15-21/h2-5,8,15-17,19-20H,6-7,9-14,18H2,1H3,(H,34,35,37)
InChIKeyKCJXEPBMZYYYFE-UHFFFAOYSA-N
XLogP5.18
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (CID 58346557) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is CN1CCN(CCn2cc3c(n2)CCc2c-3sc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
The InChIKey is KCJXEPBMZYYYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9S/c1-39-9-11-40(12-10-39)13-14-41-19-26-27(38-41)7-6-25-29-31(34-20-35-32(29)43-30(25)26)37-24-5-8-28-22(16-24)17-36-42(28)18-21-3-2-4-23(33)15-21/h2-5,8,15-17,19-20H,6-7,9-14,18H2,1H3,(H,34,35,37).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine has a molecular weight of 593.74 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-[2-(4-methylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).