(1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide

C59H75F2N9O9S — CID 176749649

About (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide

(1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 176749649) has the molecular formula C59H75F2N9O9S and a molecular weight of 1124.37 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 176749649
• Molecular Formula: C59H75F2N9O9S
• Molecular Weight: 1124.37 g/mol
• Exact Mass: 1123.54
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide
• SMILES: CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](OCC(F)F)[C@@H](NC(=O)[C@H]1[C@H](C)[C@@H]1c1cocn1)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C59H75F2N9O9S/c1-32-47(43-27-75-31-63-43)48(32)54(71)65-51-53(77-28-46(60)61)55-64-44(29-80-55)34-8-11-45-40(22-34)42(25-58(3,4)30-78-57(73)50-35-20-37(21-35)70(66-50)56(51)72)52(69(45)17-19-76-39-12-18-79-59(5,6)24-39)41-23-38(26-62-49(41)33(2)74-7)68-15-13-67(14-16-68)36-9-10-36/h8,11,22-23,26-27,29,31-33,35-37,39,46-48,50-51,53,66H,9-10,12-21,24-25,28,30H2,1-7H3,(H,65,71)/t32-,33-,35?,37?,39-,47-,48+,50+,51-,53+/m1/s1
• InChIKey: MCNHPAKYLPIBHU-YQHJWYDMSA-N
• XLogP: 8.26
• TPSA: 187.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.37
LogP ≤ 5	8.26
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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide (CID 176749649) is (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide is CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](OCC(F)F)[C@@H](NC(=O)[C@H]1[C@H](C)[C@@H]1c1cocn1)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is MCNHPAKYLPIBHU-YQHJWYDMSA-N. The full InChI is InChI=1S/C59H75F2N9O9S/c1-32-47(43-27-75-31-63-43)48(32)54(71)65-51-53(77-28-46(60)61)55-64-44(29-80-55)34-8-11-45-40(22-34)42(25-58(3,4)30-78-57(73)50-35-20-37(21-35)70(66-50)56(51)72)52(69(45)17-19-76-39-12-18-79-59(5,6)24-39)41-23-38(26-62-49(41)33(2)74-7)68-15-13-67(14-16-68)36-9-10-36/h8,11,22-23,26-27,29,31-33,35-37,39,46-48,50-51,53,66H,9-10,12-21,24-25,28,30H2,1-7H3,(H,65,71)/t32-,33-,35?,37?,39-,47-,48+,50+,51-,53+/m1/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

(1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1124.37 g/mol, XLogP of 8.26, 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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-6-(2,2-difluoroethoxy)-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 176749649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).