N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C22H17FN6S — CID 58116799

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CNC6)ccc32)c1
InChIInChI=1S/C22H17FN6S/c23-15-3-1-2-13(6-15)11-29-18-5-4-16(7-14(18)8-27-29)28-21-20-17-9-24-10-19(17)30-22(20)26-12-25-21/h1-8,12,24H,9-11H2,(H,25,26,28)
InChIKeyCXGOIZCEHGHRJE-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.58
Rot. Bonds4

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 58116799) has the molecular formula C22H17FN6S and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID58116799
Molecular FormulaC22H17FN6S
Molecular Weight416.49 g/mol
Exact Mass416.12
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CNC6)ccc32)c1
InChIInChI=1S/C22H17FN6S/c23-15-3-1-2-13(6-15)11-29-18-5-4-16(7-14(18)8-27-29)28-21-20-17-9-24-10-19(17)30-22(20)26-12-25-21/h1-8,12,24H,9-11H2,(H,25,26,28)
InChIKeyCXGOIZCEHGHRJE-UHFFFAOYSA-N
XLogP4.58
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 58116799) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Fc1cccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CNC6)ccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is CXGOIZCEHGHRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6S/c23-15-3-1-2-13(6-15)11-29-18-5-4-16(7-14(18)8-27-29)28-21-20-17-9-24-10-19(17)30-22(20)26-12-25-21/h1-8,12,24H,9-11H2,(H,25,26,28).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 416.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 58116799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).