N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

C39H47ClFN5O7S — CID 169321809

About N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 169321809) has the molecular formula C39H47ClFN5O7S and a molecular weight of 784.35 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 169321809
• Molecular Formula: C39H47ClFN5O7S
• Molecular Weight: 784.35 g/mol
• Exact Mass: 783.29
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• SMILES: COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2F)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H47ClFN5O7S/c1-23-20-54(49,44-37(48)29-19-45(2)42-38(29)52-5)43-36(47)28-11-13-33-35(34(28)41)46(18-25-8-10-27(25)32(51-4)15-14-31(23)50-3)21-39(22-53-33)16-6-7-24-17-26(40)9-12-30(24)39/h9,11-15,17,19,23,25,27,31-32H,6-8,10,16,18,20-22H2,1-5H3,(H,43,44,47,48,49)/b15-14+/t23-,25+,27-,31+,32+,39+,54?/m1/s1
• InChIKey: ARHUSCGTRMTPPQ-SKOUWDOISA-N
• XLogP: 5.91
• TPSA: 133.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.35
LogP ≤ 5	5.91
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-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 169321809) is N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2F)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is ARHUSCGTRMTPPQ-SKOUWDOISA-N. The full InChI is InChI=1S/C39H47ClFN5O7S/c1-23-20-54(49,44-37(48)29-19-45(2)42-38(29)52-5)43-36(47)28-11-13-33-35(34(28)41)46(18-25-8-10-27(25)32(51-4)15-14-31(23)50-3)21-39(22-53-33)16-6-7-24-17-26(40)9-12-30(24)39/h9,11-15,17,19,23,25,27,31-32H,6-8,10,16,18,20-22H2,1-5H3,(H,43,44,47,48,49)/b15-14+/t23-,25+,27-,31+,32+,39+,54?/m1/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 784.35 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-25'-fluoro-7',10'-dimethoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 169321809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).