(1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide

C60H77FN10O8S — CID 176750070

About (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide

(1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide (PubChem CID 176750070) has the molecular formula C60H77FN10O8S and a molecular weight of 1117.40 g/mol. Its IUPAC name is (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide
• PubChem CID: 176750070
• Molecular Formula: C60H77FN10O8S
• Molecular Weight: 1117.40 g/mol
• Exact Mass: 1116.56
• IUPAC Name: (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCOCC1)[C@H](NC(=O)[C@H]1[C@@H](C)[C@H]1c1ccc(F)cn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C60H77FN10O8S/c1-36-50(46-12-9-39(61)32-62-46)51(36)56(72)65-53-55(69-21-26-77-27-22-69)57-64-48(34-80-57)38-8-13-49-43(29-38)45(31-60(3,4)35-79-59(74)47-7-6-16-71(66-47)58(53)73)54(70(49)23-28-78-42-14-24-76-25-15-42)44-30-41(33-63-52(44)37(2)75-5)68-19-17-67(18-20-68)40-10-11-40/h8-9,12-13,29-30,32-34,36-37,40,42,47,50-51,53,55,66H,6-7,10-11,14-28,31,35H2,1-5H3,(H,65,72)/t36-,37-,47-,50-,51-,53-,55-/m0/s1
• InChIKey: MAQDZSWIJQBPPT-XGYYGULBSA-N
• XLogP: 7.08
• TPSA: 177.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.40
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide (CID 176750070) is (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCOCC1)[C@H](NC(=O)[C@H]1[C@@H](C)[C@H]1c1ccc(F)cn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide?

The InChIKey is MAQDZSWIJQBPPT-XGYYGULBSA-N. The full InChI is InChI=1S/C60H77FN10O8S/c1-36-50(46-12-9-39(61)32-62-46)51(36)56(72)65-53-55(69-21-26-77-27-22-69)57-64-48(34-80-57)38-8-13-49-43(29-38)45(31-60(3,4)35-79-59(74)47-7-6-16-71(66-47)58(53)73)54(70(49)23-28-78-42-14-24-76-25-15-42)44-30-41(33-63-52(44)37(2)75-5)68-19-17-67(18-20-68)40-10-11-40/h8-9,12-13,29-30,32-34,36-37,40,42,47,50-51,53,55,66H,6-7,10-11,14-28,31,35H2,1-5H3,(H,65,72)/t36-,37-,47-,50-,51-,53-,55-/m0/s1.

What are the key properties of (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide?

(1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide has a molecular weight of 1117.40 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-morpholin-4-yl-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-(5-fluoro-2-pyridinyl)-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 176750070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).