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

C40H55F2N9O7 — CID 89470561

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

N-[2-[[1-[(4S)-2-[[1-[amino(cyclopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 89470561) has the molecular formula C40H55F2N9O7 and a molecular weight of 811.93 g/mol. Its IUPAC name is N-[2-[[1-[(4S)-2-[[1-[amino(cyclopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4S)-2-[[1-[amino(cyclopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 89470561
• Molecular Formula: C40H55F2N9O7
• Molecular Weight: 811.93 g/mol
• Exact Mass: 811.42
• IUPAC Name: N-[2-[[1-[(4S)-2-[[1-[amino(cyclopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCCC(NC(=O)C1C[C@H](Oc2ccc(C(C)(F)F)cn2)CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N(N)C1CC1
• InChI: InChI=1S/C40H55F2N9O7/c1-6-10-27(32(52)37(56)51(43)25-14-15-25)47-35(54)29-19-26(58-30-16-13-24(20-46-30)40(5,41)42)22-50(29)38(57)33(39(2,3)4)49-36(55)31(23-11-8-7-9-12-23)48-34(53)28-21-44-17-18-45-28/h13,16-18,20-21,23,25-27,29,31,33H,6-12,14-15,19,22,43H2,1-5H3,(H,47,54)(H,48,53)(H,49,55)/t26-,27?,29?,31?,33?/m0/s1
• InChIKey: HMBJAFWWBRZUJS-FAWWFWTQSA-N
• XLogP: 2.96
• TPSA: 218.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.93
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[[1-[(4S)-2-[[1-[amino(cyclopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide (CID 89470561) is N-[2-[[1-[(4S)-2-[[1-[amino(cyclopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[2-[[1-[(4S)-2-[[1-[amino(cyclopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is CCCC(NC(=O)C1C[C@H](Oc2ccc(C(C)(F)F)cn2)CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N(N)C1CC1.

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

The InChIKey is HMBJAFWWBRZUJS-FAWWFWTQSA-N. The full InChI is InChI=1S/C40H55F2N9O7/c1-6-10-27(32(52)37(56)51(43)25-14-15-25)47-35(54)29-19-26(58-30-16-13-24(20-46-30)40(5,41)42)22-50(29)38(57)33(39(2,3)4)49-36(55)31(23-11-8-7-9-12-23)48-34(53)28-21-44-17-18-45-28/h13,16-18,20-21,23,25-27,29,31,33H,6-12,14-15,19,22,43H2,1-5H3,(H,47,54)(H,48,53)(H,49,55)/t26-,27?,29?,31?,33?/m0/s1.

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

N-[2-[[1-[(4S)-2-[[1-[amino(cyclopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 811.93 g/mol, XLogP of 2.96, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(4S)-2-[[1-[amino(cyclopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89470561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).