N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C39H51F3N8O7 — CID 89470524

About N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 89470524) has the molecular formula C39H51F3N8O7 and a molecular weight of 800.88 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 89470524
• Molecular Formula: C39H51F3N8O7
• Molecular Weight: 800.88 g/mol
• Exact Mass: 800.38
• IUPAC Name: N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCCC(NC(=O)C1C[C@H](Oc2ccc(C(F)(F)F)cn2)CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H51F3N8O7/c1-5-9-26(31(51)36(55)46-24-13-14-24)47-34(53)28-18-25(57-29-15-12-23(19-45-29)39(40,41)42)21-50(28)37(56)32(38(2,3)4)49-35(54)30(22-10-7-6-8-11-22)48-33(52)27-20-43-16-17-44-27/h12,15-17,19-20,22,24-26,28,30,32H,5-11,13-14,18,21H2,1-4H3,(H,46,55)(H,47,53)(H,48,52)(H,49,54)/t25-,26?,28?,30?,32?/m0/s1
• InChIKey: IFCKBCMOLQLVGG-KDUUSYTCSA-N
• XLogP: 3.28
• TPSA: 201.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.88
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 89470524) is N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCCC(NC(=O)C1C[C@H](Oc2ccc(C(F)(F)F)cn2)CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is IFCKBCMOLQLVGG-KDUUSYTCSA-N. The full InChI is InChI=1S/C39H51F3N8O7/c1-5-9-26(31(51)36(55)46-24-13-14-24)47-34(53)28-18-25(57-29-15-12-23(19-45-29)39(40,41)42)21-50(28)37(56)32(38(2,3)4)49-35(54)30(22-10-7-6-8-11-22)48-33(52)27-20-43-16-17-44-27/h12,15-17,19-20,22,24-26,28,30,32H,5-11,13-14,18,21H2,1-4H3,(H,46,55)(H,47,53)(H,48,52)(H,49,54)/t25-,26?,28?,30?,32?/m0/s1.

What are the key properties of N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 800.88 g/mol, XLogP of 3.28, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89470524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).