N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide

C39H45ClF3N5O5S — CID 146261051

About N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide

N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide (PubChem CID 146261051) has the molecular formula C39H45ClF3N5O5S and a molecular weight of 788.33 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide
• PubChem CID: 146261051
• Molecular Formula: C39H45ClF3N5O5S
• Molecular Weight: 788.33 g/mol
• Exact Mass: 787.28
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCc2ccnn2CC(F)(F)F)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H45ClF3N5O5S/c1-52-34-7-3-2-4-19-54(51,45-36(49)15-11-30-16-18-44-48(30)24-39(41,42)43)46-37(50)27-9-14-35-33(21-27)47(22-28-8-12-31(28)34)23-38(25-53-35)17-5-6-26-20-29(40)10-13-32(26)38/h3,7,9-10,13-14,16,18,20-21,28,31,34H,2,4-6,8,11-12,15,17,19,22-25H2,1H3,(H,45,46,49,50,51)/b7-3+/t28-,31+,34-,38-,54?/m0/s1
• InChIKey: KYMRQWMIIJSUBA-VHOGIPRNSA-N
• XLogP: 7.24
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.33
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide (CID 146261051) is N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCc2ccnn2CC(F)(F)F)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide?

The InChIKey is KYMRQWMIIJSUBA-VHOGIPRNSA-N. The full InChI is InChI=1S/C39H45ClF3N5O5S/c1-52-34-7-3-2-4-19-54(51,45-36(49)15-11-30-16-18-44-48(30)24-39(41,42)43)46-37(50)27-9-14-35-33(21-27)47(22-28-8-12-31(28)34)23-38(25-53-35)17-5-6-26-20-29(40)10-13-32(26)38/h3,7,9-10,13-14,16,18,20-21,28,31,34H,2,4-6,8,11-12,15,17,19,22-25H2,1H3,(H,45,46,49,50,51)/b7-3+/t28-,31+,34-,38-,54?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide?

N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide has a molecular weight of 788.33 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-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-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 146261051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).