N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide

C24H27F2N5O2 — CID 177028792

About N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 177028792) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
• PubChem CID: 177028792
• Molecular Formula: C24H27F2N5O2
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.21
• IUPAC Name: N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
• SMILES: COC1CC2(C1)CC(n1cc(-c3cc(C)nc(C(C)(F)F)n3)c3cc(NC(C)=O)ncc31)C2
• InChI: InChI=1S/C24H27F2N5O2/c1-13-5-19(30-22(28-13)23(3,25)26)18-12-31(15-7-24(8-15)9-16(10-24)33-4)20-11-27-21(6-17(18)20)29-14(2)32/h5-6,11-12,15-16H,7-10H2,1-4H3,(H,27,29,32)
• InChIKey: YLZCQZIOCWHSBP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?

The IUPAC name of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 177028792) is N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide.

What is the SMILES notation for N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?

The canonical SMILES for N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide is COC1CC2(C1)CC(n1cc(-c3cc(C)nc(C(C)(F)F)n3)c3cc(NC(C)=O)ncc31)C2.

What is the InChIKey of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?

The InChIKey is YLZCQZIOCWHSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-13-5-19(30-22(28-13)23(3,25)26)18-12-31(15-7-24(8-15)9-16(10-24)33-4)20-11-27-21(6-17(18)20)29-14(2)32/h5-6,11-12,15-16H,7-10H2,1-4H3,(H,27,29,32).

What are the key properties of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?

N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 455.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 177028792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).