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

C21H25F3N6O — CID 171102730

About 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-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-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one (PubChem CID 171102730) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-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-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
• PubChem CID: 171102730
• Molecular Formula: C21H25F3N6O
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.20
• IUPAC Name: 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
• SMILES: CN1CCCc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2C1=O
• InChI: InChI=1S/C21H25F3N6O/c1-30-8-2-3-13-14(10-25-17(13)18(30)31)16-15(21(22,23)24)11-26-19(29-16)28-12-4-5-20(6-7-20)27-9-12/h10-12,25,27H,2-9H2,1H3,(H,26,28,29)/t12-/m0/s1
• InChIKey: UXFQDCGSOGMPAE-LBPRGKRZSA-N
• XLogP: 3.21
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	3.21
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-methyl-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-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one (CID 171102730) is 3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-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-methyl-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-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one is CN1CCCc2c(-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-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one?

The InChIKey is UXFQDCGSOGMPAE-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-30-8-2-3-13-14(10-25-17(13)18(30)31)16-15(21(22,23)24)11-26-19(29-16)28-12-4-5-20(6-7-20)27-9-12/h10-12,25,27H,2-9H2,1H3,(H,26,28,29)/t12-/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-methyl-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-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 434.47 g/mol, XLogP of 3.21, 3 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-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 171102730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).