N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide

C23H18FN5O3S — CID 44548670

IUPACN-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)ccc1NS(C)(=O)=O
InChIInChI=1S/C23H18FN5O3S/c1-32-20-8-13(5-6-17(20)29-33(2,30)31)21-16(24)11-27-23-22(21)15-9-18(26-12-19(15)28-23)14-4-3-7-25-10-14/h3-12,29H,1-2H3,(H,27,28)
InChIKeyGAONMXOLTIFDOD-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.36
Rot. Bonds5

About N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide

N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide (PubChem CID 44548670) has the molecular formula C23H18FN5O3S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide
PubChem CID44548670
Molecular FormulaC23H18FN5O3S
Molecular Weight463.49 g/mol
Exact Mass463.11
IUPAC NameN-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide
SMILESCOc1cc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)ccc1NS(C)(=O)=O
InChIInChI=1S/C23H18FN5O3S/c1-32-20-8-13(5-6-17(20)29-33(2,30)31)21-16(24)11-27-23-22(21)15-9-18(26-12-19(15)28-23)14-4-3-7-25-10-14/h3-12,29H,1-2H3,(H,27,28)
InChIKeyGAONMXOLTIFDOD-UHFFFAOYSA-N
XLogP4.36
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide (CID 44548670) is N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide is COc1cc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide?
The InChIKey is GAONMXOLTIFDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3S/c1-32-20-8-13(5-6-17(20)29-33(2,30)31)21-16(24)11-27-23-22(21)15-9-18(26-12-19(15)28-23)14-4-3-7-25-10-14/h3-12,29H,1-2H3,(H,27,28).
What are the key properties of N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide?
N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide has a molecular weight of 463.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 44548670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).