N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-(difluoromethoxy)-7'-methoxy-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

C39H46ClF2N5O7S — CID 146261288

About N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-(difluoromethoxy)-7'-methoxy-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-10'-(difluoromethoxy)-7'-methoxy-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 146261288) has the molecular formula C39H46ClF2N5O7S and a molecular weight of 802.34 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-(difluoromethoxy)-7'-methoxy-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-10'-(difluoromethoxy)-7'-methoxy-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: 146261288
• Molecular Formula: C39H46ClF2N5O7S
• Molecular Weight: 802.34 g/mol
• Exact Mass: 801.28
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-(difluoromethoxy)-7'-methoxy-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(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@H](OC(F)F)[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H46ClF2N5O7S/c1-23-20-55(50,45-36(49)29-19-46(2)43-37(29)52-4)44-35(48)25-8-12-34-31(17-25)47(18-26-7-10-28(26)33(51-3)14-13-32(23)54-38(41)42)21-39(22-53-34)15-5-6-24-16-27(40)9-11-30(24)39/h8-9,11-14,16-17,19,23,26,28,32-33,38H,5-7,10,15,18,20-22H2,1-4H3,(H,44,45,48,49,50)/b14-13+/t23-,26+,28-,32+,33+,39+,55?/m1/s1
• InChIKey: COPFSMKILISYPR-DYHAKSQFSA-N
• XLogP: 6.36
• TPSA: 133.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.34
LogP ≤ 5	6.36
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-10'-(difluoromethoxy)-7'-methoxy-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-10'-(difluoromethoxy)-7'-methoxy-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 146261288) is N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-(difluoromethoxy)-7'-methoxy-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-10'-(difluoromethoxy)-7'-methoxy-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-10'-(difluoromethoxy)-7'-methoxy-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(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@H](OC(F)F)[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-10'-(difluoromethoxy)-7'-methoxy-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 COPFSMKILISYPR-DYHAKSQFSA-N. The full InChI is InChI=1S/C39H46ClF2N5O7S/c1-23-20-55(50,45-36(49)29-19-46(2)43-37(29)52-4)44-35(48)25-8-12-34-31(17-25)47(18-26-7-10-28(26)33(51-3)14-13-32(23)54-38(41)42)21-39(22-53-34)15-5-6-24-16-27(40)9-11-30(24)39/h8-9,11-14,16-17,19,23,26,28,32-33,38H,5-7,10,15,18,20-22H2,1-4H3,(H,44,45,48,49,50)/b14-13+/t23-,26+,28-,32+,33+,39+,55?/m1/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-(difluoromethoxy)-7'-methoxy-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-10'-(difluoromethoxy)-7'-methoxy-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 802.34 g/mol, XLogP of 6.36, 6 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-10'-(difluoromethoxy)-7'-methoxy-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 146261288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).