7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C26H26F3N7O4S2 — CID 170317720

About 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170317720) has the molecular formula C26H26F3N7O4S2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170317720
• Molecular Formula: C26H26F3N7O4S2
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.14
• IUPAC Name: 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: Cc1cc(N2C[C@H]3C[C@@H]2CN3)ncc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3(=O)=O)n1
• InChI: InChI=1S/C26H26F3N7O4S2/c1-13-4-21(36-10-14-5-15(36)7-30-14)31-9-18(13)33-25-32-8-17(26(27,28)29)22(34-25)19-6-20-23(41-19)24(37)35(16-11-40-12-16)2-3-42(20,38)39/h4,6,8-9,14-16,30H,2-3,5,7,10-12H2,1H3,(H,32,33,34)/t14-,15-/m1/s1
• InChIKey: ZKXBTJVYQODHPP-HUUCEWRRSA-N
• XLogP: 2.85
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170317720) is 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is Cc1cc(N2C[C@H]3C[C@@H]2CN3)ncc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3(=O)=O)n1.

What is the InChIKey of 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is ZKXBTJVYQODHPP-HUUCEWRRSA-N. The full InChI is InChI=1S/C26H26F3N7O4S2/c1-13-4-21(36-10-14-5-15(36)7-30-14)31-9-18(13)33-25-32-8-17(26(27,28)29)22(34-25)19-6-20-23(41-19)24(37)35(16-11-40-12-16)2-3-42(20,38)39/h4,6,8-9,14-16,30H,2-3,5,7,10-12H2,1H3,(H,32,33,34)/t14-,15-/m1/s1.

What are the key properties of 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 621.67 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170317720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).