[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C28H22FN7OS — CID 87113538

About [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 87113538) has the molecular formula C28H22FN7OS and a molecular weight of 523.60 g/mol. Its IUPAC name is [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 87113538
• Molecular Formula: C28H22FN7OS
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.16
• IUPAC Name: [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N5CCCC5c5nccs5)cc4)c23)cn1
• InChI: InChI=1S/C28H22FN7OS/c1-35-15-18(12-33-35)21-11-19-22(14-31-21)34-26-25(19)24(20(29)13-32-26)16-4-6-17(7-5-16)28(37)36-9-2-3-23(36)27-30-8-10-38-27/h4-8,10-15,23H,2-3,9H2,1H3,(H,32,34)
• InChIKey: DHKWOQLVZLZIFT-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 87113538) is [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N5CCCC5c5nccs5)cc4)c23)cn1.

What is the InChIKey of [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is DHKWOQLVZLZIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7OS/c1-35-15-18(12-33-35)21-11-19-22(14-31-21)34-26-25(19)24(20(29)13-32-26)16-4-6-17(7-5-16)28(37)36-9-2-3-23(36)27-30-8-10-38-27/h4-8,10-15,23H,2-3,9H2,1H3,(H,32,34).

What are the key properties of [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 523.60 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87113538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).