2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid

C34H29F5N2O6 — CID 171826442

About 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid

2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (PubChem CID 171826442) has the molecular formula C34H29F5N2O6 and a molecular weight of 656.60 g/mol. Its IUPAC name is 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
• PubChem CID: 171826442
• Molecular Formula: C34H29F5N2O6
• Molecular Weight: 656.60 g/mol
• Exact Mass: 656.19
• IUPAC Name: 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid
• SMILES: COCCc1cn([C@H]2C(=O)N[C@@H](CC(=O)O)c3cc(cc(C)c3F)-c3c(C)cccc3Oc3ccc(F)c2c3)c(=O)cc1C(F)(F)F
• InChI: InChI=1S/C34H29F5N2O6/c1-17-5-4-6-27-30(17)20-11-18(2)31(36)23(12-20)26(15-29(43)44)40-33(45)32(22-13-21(47-27)7-8-25(22)35)41-16-19(9-10-46-3)24(14-28(41)42)34(37,38)39/h4-8,11-14,16,26,32H,9-10,15H2,1-3H3,(H,40,45)(H,43,44)/t26-,32+/m0/s1
• InChIKey: KWCLNBVLKFKQDS-XYFQYJLHSA-N
• XLogP: 6.65
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.60
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?

The IUPAC name of 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid (CID 171826442) is 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid.

What is the SMILES notation for 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?

The canonical SMILES for 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid is COCCc1cn([C@H]2C(=O)N[C@@H](CC(=O)O)c3cc(cc(C)c3F)-c3c(C)cccc3Oc3ccc(F)c2c3)c(=O)cc1C(F)(F)F.

What is the InChIKey of 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?

The InChIKey is KWCLNBVLKFKQDS-XYFQYJLHSA-N. The full InChI is InChI=1S/C34H29F5N2O6/c1-17-5-4-6-27-30(17)20-11-18(2)31(36)23(12-20)26(15-29(43)44)40-33(45)32(22-13-21(47-27)7-8-25(22)35)41-16-19(9-10-46-3)24(14-28(41)42)34(37,38)39/h4-8,11-14,16,26,32H,9-10,15H2,1-3H3,(H,40,45)(H,43,44)/t26-,32+/m0/s1.

What are the key properties of 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid?

2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid has a molecular weight of 656.60 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14R,17S)-12,19-difluoro-14-[5-(2-methoxyethyl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3,20-dimethyl-15-oxo-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetic acid is sourced from PubChem (CID 171826442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).