3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one

C23H29F3N6O — CID 171102596

About 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one

3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one (PubChem CID 171102596) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one.

Molecular Properties

• Compound Name: 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
• PubChem CID: 171102596
• Molecular Formula: C23H29F3N6O
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.24
• IUPAC Name: 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
• SMILES: CC(C)N1CCCc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2C1=O
• InChI: InChI=1S/C23H29F3N6O/c1-13(2)32-9-3-4-15-16(11-27-19(15)20(32)33)18-17(23(24,25)26)12-28-21(31-18)30-14-5-6-22(7-8-22)29-10-14/h11-14,27,29H,3-10H2,1-2H3,(H,28,30,31)/t14-/m0/s1
• InChIKey: ZOFVKRRZWJUEIY-AWEZNQCLSA-N
• XLogP: 3.98
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?

The IUPAC name of 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one (CID 171102596) is 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one.

What is the SMILES notation for 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?

The canonical SMILES for 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one is CC(C)N1CCCc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2C1=O.

What is the InChIKey of 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?

The InChIKey is ZOFVKRRZWJUEIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-13(2)32-9-3-4-15-16(11-27-19(15)20(32)33)18-17(23(24,25)26)12-28-21(31-18)30-14-5-6-22(7-8-22)29-10-14/h11-14,27,29H,3-10H2,1-2H3,(H,28,30,31)/t14-/m0/s1.

What are the key properties of 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?

3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 462.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-propan-2-yl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 171102596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).