2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide

C43H53F2N6O6+ — CID 162764066

About 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide

2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide (PubChem CID 162764066) has the molecular formula C43H53F2N6O6+ and a molecular weight of 787.93 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide
• PubChem CID: 162764066
• Molecular Formula: C43H53F2N6O6+
• Molecular Weight: 787.93 g/mol
• Exact Mass: 787.40
• IUPAC Name: 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C1CCCC1C(F)F)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2
• InChI: InChI=1S/C43H52F2N6O6/c1-6-49-36-15-14-27-22-33(36)34(39(49)32-12-8-16-46-38(32)25(2)56-5)23-43(3,4)24-57-51(55)37-13-9-17-50(48-37)42(54)35(20-26-18-28(27)21-29(52)19-26)47-41(53)31-11-7-10-30(31)40(44)45/h8,12,14-16,18-19,21-22,25,30-31,35,37,40,48H,6-7,9-11,13,17,20,23-24H2,1-5H3,(H-,47,52,53)/p+1/t25-,30?,31?,35-,37+/m0/s1
• InChIKey: DLHOERIDLDZPRE-CZNPQECOSA-O
• XLogP: 7.26
• TPSA: 138.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.93
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide?

The IUPAC name of 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide (CID 162764066) is 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide?

The canonical SMILES for 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C1CCCC1C(F)F)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2.

What is the InChIKey of 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide?

The InChIKey is DLHOERIDLDZPRE-CZNPQECOSA-O. The full InChI is InChI=1S/C43H52F2N6O6/c1-6-49-36-15-14-27-22-33(36)34(39(49)32-12-8-16-46-38(32)25(2)56-5)23-43(3,4)24-57-51(55)37-13-9-17-50(48-37)42(54)35(20-26-18-28(27)21-29(52)19-26)47-41(53)31-11-7-10-30(31)40(44)45/h8,12,14-16,18-19,21-22,25,30-31,35,37,40,48H,6-7,9-11,13,17,20,23-24H2,1-5H3,(H-,47,52,53)/p+1/t25-,30?,31?,35-,37+/m0/s1.

What are the key properties of 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide?

2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide has a molecular weight of 787.93 g/mol, XLogP of 7.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-N-[(8S,14R)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 162764066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).