(1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H36F2N6O3 — CID 163535121

About (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 163535121) has the molecular formula C30H36F2N6O3 and a molecular weight of 566.65 g/mol. Its IUPAC name is (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 163535121
• Molecular Formula: C30H36F2N6O3
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.28
• IUPAC Name: (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: [H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(C)c1NCC(=O)N1[C@H](C(=O)N[C@@H]2CCCCC2(F)F)C[C@@]2(C)C[C@@H]12
• InChI: InChI=1S/C30H36F2N6O3/c1-16-9-19(20-13-34-18(3)35-14-20)10-21(26(33)17(2)39)27(16)36-15-25(40)38-22(11-29(4)12-24(29)38)28(41)37-23-7-5-6-8-30(23,31)32/h9-10,13-14,22-24,33,36H,5-8,11-12,15H2,1-4H3,(H,37,41)/b33-26+/t22-,23+,24+,29-/m0/s1
• InChIKey: DWGWPEGFCQOXEZ-BCBUHXTHSA-N
• XLogP: 4.20
• TPSA: 128.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 163535121) is (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(C)c1NCC(=O)N1[C@H](C(=O)N[C@@H]2CCCCC2(F)F)C[C@@]2(C)C[C@@H]12.

What is the InChIKey of (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is DWGWPEGFCQOXEZ-BCBUHXTHSA-N. The full InChI is InChI=1S/C30H36F2N6O3/c1-16-9-19(20-13-34-18(3)35-14-20)10-21(26(33)17(2)39)27(16)36-15-25(40)38-22(11-29(4)12-24(29)38)28(41)37-23-7-5-6-8-30(23,31)32/h9-10,13-14,22-24,33,36H,5-8,11-12,15H2,1-4H3,(H,37,41)/b33-26+/t22-,23+,24+,29-/m0/s1.

What are the key properties of (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 163535121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).