N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

C40H49ClFN5O7S — CID 163677131

About N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 163677131) has the molecular formula C40H49ClFN5O7S and a molecular weight of 798.38 g/mol. Its IUPAC name is N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 163677131
• Molecular Formula: C40H49ClFN5O7S
• Molecular Weight: 798.38 g/mol
• Exact Mass: 797.30
• IUPAC Name: N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• SMILES: COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2F)N(CCC2CCc4cc(Cl)ccc4C2CO3)C[C@@H]2CC[C@H]2[C@@H](OC)C=C[C@H](OC)[C@H](C)C1
• InChI: InChI=1S/C40H49ClFN5O7S/c1-23-22-55(50,45-39(49)31-20-46(2)43-40(31)53-5)44-38(48)30-12-13-35-37(36(30)42)47(19-26-8-10-29(26)34(52-4)15-14-33(23)51-3)17-16-24-6-7-25-18-27(41)9-11-28(25)32(24)21-54-35/h9,11-15,18,20,23-24,26,29,32-34H,6-8,10,16-17,19,21-22H2,1-5H3,(H,44,45,48,49,50)/t23-,24?,26+,29-,32?,33+,34+,55?/m1/s1
• InChIKey: JHQDHGFZXUTDKE-DOCZJQDXSA-N
• XLogP: 6.37
• TPSA: 133.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.38
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 163677131) is N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2F)N(CCC2CCc4cc(Cl)ccc4C2CO3)C[C@@H]2CC[C@H]2[C@@H](OC)C=C[C@H](OC)[C@H](C)C1.

What is the InChIKey of N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is JHQDHGFZXUTDKE-DOCZJQDXSA-N. The full InChI is InChI=1S/C40H49ClFN5O7S/c1-23-22-55(50,45-39(49)31-20-46(2)43-40(31)53-5)44-38(48)30-12-13-35-37(36(30)42)47(19-26-8-10-29(26)34(52-4)15-14-33(23)51-3)17-16-24-6-7-25-18-27(41)9-11-28(25)32(24)21-54-35/h9,11-15,18,20,23-24,26,29,32-34H,6-8,10,16-17,19,21-22H2,1-5H3,(H,44,45,48,49,50)/t23-,24?,26+,29-,32?,33+,34+,55?/m1/s1.

What are the key properties of N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 798.38 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(21R,24R,25S,28S,29S)-11-chloro-34-fluoro-25,28-dimethoxy-29-methyl-31,33-dioxo-5-oxa-31λ6-thia-19,32-diazahexacyclo[17.14.2.04,35.07,16.08,13.021,24]pentatriaconta-1(34),2,4(35),8(13),9,11,26,31-octaen-31-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 163677131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).