N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide

C44H59FN8O5S — CID 174290106

About N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide

N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide (PubChem CID 174290106) has the molecular formula C44H59FN8O5S and a molecular weight of 831.07 g/mol. Its IUPAC name is N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide
• PubChem CID: 174290106
• Molecular Formula: C44H59FN8O5S
• Molecular Weight: 831.07 g/mol
• Exact Mass: 830.43
• IUPAC Name: N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](NC(=O)CC(C)C)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C44H59FN8O5S/c1-9-52-37-20-33(45)30-19-29(37)32(41(52)31-18-28(23-46-40(31)27(4)57-8)51-15-13-50(7)14-16-51)22-44(5,6)25-58-43(56)34-11-10-12-53(49-34)42(55)35(47-38(54)17-26(2)3)21-39-48-36(30)24-59-39/h18-20,23-24,26-27,34-35,49H,9-17,21-22,25H2,1-8H3,(H,47,54)/t27?,34?,35-/m0/s1
• InChIKey: IGPWTKJCBGJHOT-YPLJIXMFSA-N
• XLogP: 6.14
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.07
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide?

The IUPAC name of N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide (CID 174290106) is N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide.

What is the SMILES notation for N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide?

The canonical SMILES for N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](NC(=O)CC(C)C)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide?

The InChIKey is IGPWTKJCBGJHOT-YPLJIXMFSA-N. The full InChI is InChI=1S/C44H59FN8O5S/c1-9-52-37-20-33(45)30-19-29(37)32(41(52)31-18-28(23-46-40(31)27(4)57-8)51-15-13-50(7)14-16-51)22-44(5,6)25-58-43(56)34-11-10-12-53(49-34)42(55)35(47-38(54)17-26(2)3)21-39-48-36(30)24-59-39/h18-20,23-24,26-27,34-35,49H,9-17,21-22,25H2,1-8H3,(H,47,54)/t27?,34?,35-/m0/s1.

What are the key properties of N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide?

N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide has a molecular weight of 831.07 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-21-ethyl-24-fluoro-20-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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]-3-methylbutanamide is sourced from PubChem (CID 174290106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).