(1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide

C58H73F2N9O9S — CID 176749650

About (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide

(1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 176749650) has the molecular formula C58H73F2N9O9S and a molecular weight of 1110.34 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 176749650
• Molecular Formula: C58H73F2N9O9S
• Molecular Weight: 1110.34 g/mol
• Exact Mass: 1109.52
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3COC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](OCC(F)F)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1ccccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C58H73F2N9O9S/c1-34-48(43-9-6-7-15-61-43)49(34)54(70)64-51-53(77-31-47(59)60)55-63-45(32-79-55)36-11-12-46-40(25-36)42(27-58(3,4)33-78-57(72)44-10-8-16-69(65-44)56(51)71)52(68(46)21-24-76-39-13-22-74-23-14-39)41-26-37(28-62-50(41)35(2)73-5)66-17-19-67(20-18-66)38-29-75-30-38/h6-7,9,11-12,15,25-26,28,32,34-35,38-39,44,47-49,51,53,65H,8,10,13-14,16-24,27,29-31,33H2,1-5H3,(H,64,70)/t34-,35-,44-,48-,49+,51-,53-/m0/s1
• InChIKey: MTCFQTGYBXZCFI-HVAVAVTGSA-N
• XLogP: 7.12
• TPSA: 183.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.34
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide (CID 176749650) is (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3COC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](OCC(F)F)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1ccccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The InChIKey is MTCFQTGYBXZCFI-HVAVAVTGSA-N. The full InChI is InChI=1S/C58H73F2N9O9S/c1-34-48(43-9-6-7-15-61-43)49(34)54(70)64-51-53(77-31-47(59)60)55-63-45(32-79-55)36-11-12-46-40(25-36)42(27-58(3,4)33-78-57(72)44-10-8-16-69(65-44)56(51)71)52(68(46)21-24-76-39-13-22-74-23-14-39)41-26-37(28-62-50(41)35(2)73-5)66-17-19-67(20-18-66)38-29-75-30-38/h6-7,9,11-12,15,25-26,28,32,34-35,38-39,44,47-49,51,53,65H,8,10,13-14,16-24,27,29-31,33H2,1-5H3,(H,64,70)/t34-,35-,44-,48-,49+,51-,53-/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

(1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 1110.34 g/mol, XLogP of 7.12, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-N-[(6S,7S,13S)-6-(2,2-difluoroethoxy)-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 176749650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).