N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine

C31H28FN9S — CID 143192580

IUPACN-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine
SMILESCC1Nc2sc3c(c2C(Nc2ccc4c(cnn4Cc4cc#cc(F)c4)c2)N1)CCc1nn(CCn2ccnc2)cc1-3
InChIInChI=1S/C31H28FN9S/c1-19-35-30(37-23-5-8-27-21(14-23)15-34-41(27)16-20-3-2-4-22(32)13-20)28-24-6-7-26-25(29(24)42-31(28)36-19)17-40(38-26)12-11-39-10-9-33-18-39/h3,5,8-10,13-15,17-19,30,35-37H,6-7,11-12,16H2,1H3
InChIKeySMIVDVOHHDTQKS-UHFFFAOYSA-N
MW577.69 g/mol
LogP5.22
Rot. Bonds7

About N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine

N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine (PubChem CID 143192580) has the molecular formula C31H28FN9S and a molecular weight of 577.69 g/mol. Its IUPAC name is N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine.

Molecular Properties

Compound NameN-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine
PubChem CID143192580
Molecular FormulaC31H28FN9S
Molecular Weight577.69 g/mol
Exact Mass577.22
IUPAC NameN-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine
SMILESCC1Nc2sc3c(c2C(Nc2ccc4c(cnn4Cc4cc#cc(F)c4)c2)N1)CCc1nn(CCn2ccnc2)cc1-3
InChIInChI=1S/C31H28FN9S/c1-19-35-30(37-23-5-8-27-21(14-23)15-34-41(27)16-20-3-2-4-22(32)13-20)28-24-6-7-26-25(29(24)42-31(28)36-19)17-40(38-26)12-11-39-10-9-33-18-39/h3,5,8-10,13-15,17-19,30,35-37H,6-7,11-12,16H2,1H3
InChIKeySMIVDVOHHDTQKS-UHFFFAOYSA-N
XLogP5.22
TPSA89.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine with MolForge

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Related Compounds

5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
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5-(3-aminopropyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224697
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-(2-(piperidin-4-yl)ethyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224698
5-(4-aminobutyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224701
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[2-(1H-imidazol-2-yl)ethynyl]thieno[2,3-d]pyrimidin-4-amine
CID 11225077
6-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
CID 21952071
[1-(3-Fluoro-benzyl)-1h-indazol-5-yl]-(5-phenylsulfanylmethyl-pyrrolo[2,1-f][1,2,4]triazin-4-yl)-amine
CID 22390494
4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 57445114
5-fluoro-4-[7-(1H-indol-4-yl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 57445117
N-[1-(3-Fluorobenzyl)-1H-indazol-5-yl]-6,7-dihydro-5H-pyrrolo[3',4':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 58116799
2-(6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}-4,5-dihydro-2H-pyrimido[5',4':4,5]thieno[2,3-e]indazol-2-yl)ethanol
CID 58346422
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-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 58346450

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine?
The IUPAC name of N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine (CID 143192580) is N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine.
What is the SMILES notation for N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine?
The canonical SMILES for N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine is CC1Nc2sc3c(c2C(Nc2ccc4c(cnn4Cc4cc#cc(F)c4)c2)N1)CCc1nn(CCn2ccnc2)cc1-3.
What is the InChIKey of N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine?
The InChIKey is SMIVDVOHHDTQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9S/c1-19-35-30(37-23-5-8-27-21(14-23)15-34-41(27)16-20-3-2-4-22(32)13-20)28-24-6-7-26-25(29(24)42-31(28)36-19)17-40(38-26)12-11-39-10-9-33-18-39/h3,5,8-10,13-15,17-19,30,35-37H,6-7,11-12,16H2,1H3.
What are the key properties of N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine?
N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine has a molecular weight of 577.69 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)methyl]indazol-5-yl]-4-(2-imidazol-1-ylethyl)-13-methyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10(15)-tetraen-11-amine is sourced from PubChem (CID 143192580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).