6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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

C22H20F2N6 — CID 170247378

About 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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

6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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 170247378) has the molecular formula C22H20F2N6 and a molecular weight of 406.44 g/mol. Its IUPAC name is 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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: 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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: 170247378
• Molecular Formula: C22H20F2N6
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.17
• IUPAC Name: 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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: Nc1n[nH]c2cc(F)c([C@@H]3Nc4c(F)cc5[nH]ncc5c4[C@H]4[C@@H]5CC[C@H](C5)[C@H]43)cc12
• InChI: InChI=1S/C22H20F2N6/c23-13-5-15-11(22(25)30-29-15)4-10(13)20-18-9-2-1-8(3-9)17(18)19-12-7-26-28-16(12)6-14(24)21(19)27-20/h4-9,17-18,20,27H,1-3H2,(H,26,28)(H3,25,29,30)/t8-,9-,17+,18-,20+/m1/s1
• InChIKey: KWVNYYBLGDZNAJ-CATWQHFBSA-N
• XLogP: 4.60
• TPSA: 95.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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 170247378) is 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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 Nc1n[nH]c2cc(F)c([C@@H]3Nc4c(F)cc5[nH]ncc5c4[C@H]4[C@@H]5CC[C@H](C5)[C@H]43)cc12.

What is the InChIKey of 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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 KWVNYYBLGDZNAJ-CATWQHFBSA-N. The full InChI is InChI=1S/C22H20F2N6/c23-13-5-15-11(22(25)30-29-15)4-10(13)20-18-9-2-1-8(3-9)17(18)19-12-7-26-28-16(12)6-14(24)21(19)27-20/h4-9,17-18,20,27H,1-3H2,(H,26,28)(H3,25,29,30)/t8-,9-,17+,18-,20+/m1/s1.

What are the key properties of 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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?

6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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 406.44 g/mol, XLogP of 4.60, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[(1R,2S,13R,14R,15R)-10-fluoro-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 170247378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).