N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide

C50H66F4N10O7S — CID 170733714

About N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide

N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide (PubChem CID 170733714) has the molecular formula C50H66F4N10O7S and a molecular weight of 1027.20 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide
• PubChem CID: 170733714
• Molecular Formula: C50H66F4N10O7S
• Molecular Weight: 1027.20 g/mol
• Exact Mass: 1026.48
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCOCC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H66F4N10O7S/c1-29(2)43(60(7)48(68)62-16-18-70-19-17-62)45(65)57-38-23-41-56-39(26-72-41)33-21-32-35(24-49(4,5)28-71-47(67)37-10-9-11-64(58-37)46(38)66)44(63(27-50(52,53)54)40(32)22-36(33)51)34-20-31(25-55-42(34)30(3)69-8)61-14-12-59(6)13-15-61/h20-22,25-26,29-30,37-38,43,58H,9-19,23-24,27-28H2,1-8H3,(H,57,65)/t30-,37-,38-,43-/m0/s1
• InChIKey: XGTSRQRWXZCUCH-MRVAHAFTSA-N
• XLogP: 6.04
• TPSA: 166.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.20
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide (CID 170733714) is N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C)CC2)cc1-c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCOCC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide?

The InChIKey is XGTSRQRWXZCUCH-MRVAHAFTSA-N. The full InChI is InChI=1S/C50H66F4N10O7S/c1-29(2)43(60(7)48(68)62-16-18-70-19-17-62)45(65)57-38-23-41-56-39(26-72-41)33-21-32-35(24-49(4,5)28-71-47(67)37-10-9-11-64(58-37)46(38)66)44(63(27-50(52,53)54)40(32)22-36(33)51)34-20-31(25-55-42(34)30(3)69-8)61-14-12-59(6)13-15-61/h20-22,25-26,29-30,37-38,43,58H,9-19,23-24,27-28H2,1-8H3,(H,57,65)/t30-,37-,38-,43-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide?

N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide has a molecular weight of 1027.20 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13S)-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-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(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylmorpholine-4-carboxamide is sourced from PubChem (CID 170733714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).