(3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide

C58H70F6N8O7 — CID 159981096

About (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide

(3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide (PubChem CID 159981096) has the molecular formula C58H70F6N8O7 and a molecular weight of 1105.23 g/mol. Its IUPAC name is (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 159981096
• Molecular Formula: C58H70F6N8O7
• Molecular Weight: 1105.23 g/mol
• Exact Mass: 1104.53
• IUPAC Name: (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cc(cc(C(F)F)c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@]1(F)CCN(C(=O)C#CC(C)(C)N3CCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C58H70F6N8O7/c1-34(2)48(68(8)54(77)57(61)19-24-69(31-57)46(73)17-18-56(6,7)70-21-12-22-70)51(74)66-44-27-36-25-38(28-39(26-36)50(59)60)37-15-16-45-41(29-37)42(30-55(4,5)33-79-53(76)43-14-11-23-72(67-43)52(44)75)49(71(45)32-58(62,63)64)40-13-10-20-65-47(40)35(3)78-9/h10,13,15-16,20,25-26,28-29,34-35,43-44,48,50,67H,11-12,14,19,21-24,27,30-33H2,1-9H3,(H,66,74)/t35-,43-,44-,48-,57+/m0/s1
• InChIKey: OFTYVOZUZAEMMV-RVCDNKLWSA-N
• XLogP: 8.14
• TPSA: 158.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.23
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide (CID 159981096) is (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cc(cc(C(F)F)c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@]1(F)CCN(C(=O)C#CC(C)(C)N3CCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide?

The InChIKey is OFTYVOZUZAEMMV-RVCDNKLWSA-N. The full InChI is InChI=1S/C58H70F6N8O7/c1-34(2)48(68(8)54(77)57(61)19-24-69(31-57)46(73)17-18-56(6,7)70-21-12-22-70)51(74)66-44-27-36-25-38(28-39(26-36)50(59)60)37-15-16-45-41(29-37)42(30-55(4,5)33-79-53(76)43-14-11-23-72(67-43)52(44)75)49(71(45)32-58(62,63)64)40-13-10-20-65-47(40)35(3)78-9/h10,13,15-16,20,25-26,28-29,34-35,43-44,48,50,67H,11-12,14,19,21-24,27,30-33H2,1-9H3,(H,66,74)/t35-,43-,44-,48-,57+/m0/s1.

What are the key properties of (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide?

(3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide has a molecular weight of 1105.23 g/mol, XLogP of 8.14, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(8S,14S)-4-(difluoromethyl)-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-fluoro-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 159981096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).