7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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

C29H30F3N7O4S2 — CID 168888641

About 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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 168888641) has the molecular formula C29H30F3N7O4S2 and a molecular weight of 661.73 g/mol. Its IUPAC name is 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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: 168888641
• Molecular Formula: C29H30F3N7O4S2
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.18
• IUPAC Name: 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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: CN1C[C@H]2C[C@@H]1CN2c1cc(C2CC2)c(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3COC3)CCS4(=O)=O)n2)cn1
• InChI: InChI=1S/C29H30F3N7O4S2/c1-37-11-17-6-16(37)12-39(17)24-7-19(15-2-3-15)21(10-33-24)35-28-34-9-20(29(30,31)32)25(36-28)22-8-23-26(44-22)27(40)38(18-13-43-14-18)4-5-45(23,41)42/h7-10,15-18H,2-6,11-14H2,1H3,(H,34,35,36)/t16-,17-/m1/s1
• InChIKey: YFJWJOIFVIOXII-IAGOWNOFSA-N
• XLogP: 3.76
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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 168888641) is 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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 CN1C[C@H]2C[C@@H]1CN2c1cc(C2CC2)c(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3COC3)CCS4(=O)=O)n2)cn1.

What is the InChIKey of 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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 YFJWJOIFVIOXII-IAGOWNOFSA-N. The full InChI is InChI=1S/C29H30F3N7O4S2/c1-37-11-17-6-16(37)12-39(17)24-7-19(15-2-3-15)21(10-33-24)35-28-34-9-20(29(30,31)32)25(36-28)22-8-23-26(44-22)27(40)38(18-13-43-14-18)4-5-45(23,41)42/h7-10,15-18H,2-6,11-14H2,1H3,(H,34,35,36)/t16-,17-/m1/s1.

What are the key properties of 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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 661.73 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-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 168888641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).