N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide

C₂₉H₂₆FN₅O₆ — CID 177087490

About N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide

N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide (PubChem CID 177087490) has the molecular formula C₂₉H₂₆FN₅O₆ and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide
• PubChem CID: 177087490
• Molecular Formula: C₂₉H₂₆FN₅O₆
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.19
• IUPAC Name: N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)c1cc(CO)[nH]n1)CC3
• InChI: InChI=1S/C29H26FN5O6/c1-3-29(40)17-7-22-25-15(9-35(22)27(38)16(17)11-41-28(29)39)24-19(32-26(37)21-6-13(10-36)33-34-21)5-4-14-12(2)18(30)8-20(31-25)23(14)24/h6-8,19,36,40H,3-5,9-11H2,1-2H3,(H,32,37)(H,33,34)/t19-,29-/m0/s1
• InChIKey: OHSCAUXQMBWYEO-SLQAJWMNSA-N
• XLogP: 2.16
• TPSA: 159.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide (CID 177087490) is N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)c1cc(CO)[nH]n1)CC3.

What is the InChIKey of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide?

The InChIKey is OHSCAUXQMBWYEO-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H26FN5O6/c1-3-29(40)17-7-22-25-15(9-35(22)27(38)16(17)11-41-28(29)39)24-19(32-26(37)21-6-13(10-36)33-34-21)5-4-14-12(2)18(30)8-20(31-25)23(14)24/h6-8,19,36,40H,3-5,9-11H2,1-2H3,(H,32,37)(H,33,34)/t19-,29-/m0/s1.

What are the key properties of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide?

N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-5-(hydroxymethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 177087490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177087490 — identifiers, structure, computed properties (public domain)

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