5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine

C23H23FN6O2S — CID 169279500

About 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine

5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine (PubChem CID 169279500) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine.

Molecular Properties

• Compound Name: 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
• PubChem CID: 169279500
• Molecular Formula: C23H23FN6O2S
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.16
• IUPAC Name: 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
• SMILES: CS(=O)(=O)N1c2c(F)cc3[nH]ncc3c2[C@H]2C3CCC(C3)[C@H]2[C@@H]1c1ccc2[nH]nc(N)c2c1
• InChI: InChI=1S/C23H23FN6O2S/c1-33(31,32)30-21(12-4-5-16-13(7-12)23(25)29-28-16)19-11-3-2-10(6-11)18(19)20-14-9-26-27-17(14)8-15(24)22(20)30/h4-5,7-11,18-19,21H,2-3,6H2,1H3,(H,26,27)(H3,25,28,29)/t10?,11?,18-,19+,21-/m0/s1
• InChIKey: PNZDDXGAJVDKLT-OQUGKTIRSA-N
• XLogP: 3.81
• TPSA: 120.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine?

The IUPAC name of 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine (CID 169279500) is 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine.

What is the SMILES notation for 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine?

The canonical SMILES for 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine is CS(=O)(=O)N1c2c(F)cc3[nH]ncc3c2[C@H]2C3CCC(C3)[C@H]2[C@@H]1c1ccc2[nH]nc(N)c2c1.

What is the InChIKey of 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine?

The InChIKey is PNZDDXGAJVDKLT-OQUGKTIRSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c1-33(31,32)30-21(12-4-5-16-13(7-12)23(25)29-28-16)19-11-3-2-10(6-11)18(19)20-14-9-26-27-17(14)8-15(24)22(20)30/h4-5,7-11,18-19,21H,2-3,6H2,1H3,(H,26,27)(H3,25,28,29)/t10?,11?,18-,19+,21-/m0/s1.

What are the key properties of 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine?

5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine has a molecular weight of 466.54 g/mol, XLogP of 3.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,13R,14R)-10-fluoro-12-methylsulfonyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine is sourced from PubChem (CID 169279500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).