N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C26H30F3N5O — CID 156837882

About N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837882) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 156837882
• Molecular Formula: C26H30F3N5O
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.24
• IUPAC Name: N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C[C@@]12COCCC[C@H]1CN(C1CCc3ccccc3C1Nc1ncnc3[nH]c(C(F)(F)F)cc13)C2
• InChI: InChI=1S/C26H30F3N5O/c1-25-13-34(12-17(25)6-4-10-35-14-25)20-9-8-16-5-2-3-7-18(16)22(20)33-24-19-11-21(26(27,28)29)32-23(19)30-15-31-24/h2-3,5,7,11,15,17,20,22H,4,6,8-10,12-14H2,1H3,(H2,30,31,32,33)/t17-,20?,22?,25+/m0/s1
• InChIKey: HFDUXANDHULXKO-AMTYMXEJSA-N
• XLogP: 5.19
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156837882) is N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@]12COCCC[C@H]1CN(C1CCc3ccccc3C1Nc1ncnc3[nH]c(C(F)(F)F)cc13)C2.

What is the InChIKey of N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is HFDUXANDHULXKO-AMTYMXEJSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-25-13-34(12-17(25)6-4-10-35-14-25)20-9-8-16-5-2-3-7-18(16)22(20)33-24-19-11-21(26(27,28)29)32-23(19)30-15-31-24/h2-3,5,7,11,15,17,20,22H,4,6,8-10,12-14H2,1H3,(H2,30,31,32,33)/t17-,20?,22?,25+/m0/s1.

What are the key properties of N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 485.55 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3aR,8aR)-3a-methyl-3,4,6,7,8,8a-hexahydro-1H-oxepino[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).