trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

C47H58F3N7O6S — CID 164726666

About trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 164726666) has the molecular formula C47H58F3N7O6S and a molecular weight of 906.08 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 164726666
• Molecular Formula: C47H58F3N7O6S
• Molecular Weight: 906.08 g/mol
• Exact Mass: 905.41
• IUPAC Name: trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1nc2c(cc1-c1c3c4cc(ccc4n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3)C1(CCO2)CCN(C)CC1
• InChI: InChI=1S/C47H58F3N7O6S/c1-26-18-29(26)41(58)52-35-21-38-51-36(23-64-38)28-9-10-37-30(19-28)32(22-45(3,4)25-63-44(60)34-8-7-14-57(54-34)43(35)59)40(56(37)24-47(48,49)50)31-20-33-42(53-39(31)27(2)61-6)62-17-13-46(33)11-15-55(5)16-12-46/h9-10,19-20,23,26-27,29,34-35,54H,7-8,11-18,21-22,24-25H2,1-6H3,(H,52,58)/t26-,27-,29-,34-,35-/m0/s1
• InChIKey: OIXFSQFJYYCRCN-DCKMQSLLSA-N
• XLogP: 7.15
• TPSA: 140.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.08
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (CID 164726666) is trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is CO[C@@H](C)c1nc2c(cc1-c1c3c4cc(ccc4n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C3)C1(CCO2)CCN(C)CC1.

What is the InChIKey of trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is OIXFSQFJYYCRCN-DCKMQSLLSA-N. The full InChI is InChI=1S/C47H58F3N7O6S/c1-26-18-29(26)41(58)52-35-21-38-51-36(23-64-38)28-9-10-37-30(19-28)32(22-45(3,4)25-63-44(60)34-8-7-14-57(54-34)43(35)59)40(56(37)24-47(48,49)50)31-20-33-42(53-39(31)27(2)61-6)62-17-13-46(33)11-15-55(5)16-12-46/h9-10,19-20,23,26-27,29,34-35,54H,7-8,11-18,21-22,24-25H2,1-6H3,(H,52,58)/t26-,27-,29-,34-,35-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 906.08 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(7S,13S)-20-[7-[(1S)-1-methoxyethyl]-1'-methylspiro[2,3-dihydropyrano[2,3-b]pyridine-4,4'-piperidine]-6-yl]-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 164726666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).