N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C38H44ClF2N5O5S — CID 146261344

IUPACN-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cn(C)nc2C(F)F)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C38H44ClF2N5O5S/c1-23-6-4-8-32(50-3)28-12-9-26(28)18-46-21-38(15-5-7-24-16-27(39)11-13-30(24)38)22-51-33-14-10-25(17-31(33)46)36(47)43-52(49,20-23)44-37(48)29-19-45(2)42-34(29)35(40)41/h4,8,10-11,13-14,16-17,19,23,26,28,32,35H,5-7,9,12,15,18,20-22H2,1-3H3,(H,43,44,47,48,49)/b8-4+/t23-,26-,28+,32-,38-,52?/m0/s1
InChIKeyCPHSUPSZUFBGCL-QAXIVJNQSA-N
MW756.32 g/mol
LogP7.07
Rot. Bonds4

About N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 146261344) has the molecular formula C38H44ClF2N5O5S and a molecular weight of 756.32 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID146261344
Molecular FormulaC38H44ClF2N5O5S
Molecular Weight756.32 g/mol
Exact Mass755.27
IUPAC NameN-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cn(C)nc2C(F)F)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C38H44ClF2N5O5S/c1-23-6-4-8-32(50-3)28-12-9-26(28)18-46-21-38(15-5-7-24-16-27(39)11-13-30(24)38)22-51-33-14-10-25(17-31(33)46)36(47)43-52(49,20-23)44-37(48)29-19-45(2)42-34(29)35(40)41/h4,8,10-11,13-14,16-17,19,23,26,28,32,35H,5-7,9,12,15,18,20-22H2,1-3H3,(H,43,44,47,48,49)/b8-4+/t23-,26-,28+,32-,38-,52?/m0/s1
InChIKeyCPHSUPSZUFBGCL-QAXIVJNQSA-N
XLogP7.07
TPSA115.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.32
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

CID 146261096
CID 146261096
CID 146261242
CID 146261242
CID 146261163
CID 146261163
CID 138670049
CID 138670049
CID 140924423
CID 140924423
CID 140924433
CID 140924433
CID 140924927
CID 140924927
CID 146261051
CID 146261051
CID 146261247
CID 146261247
CID 146261288
CID 146261288
CID 146261309
CID 146261309
CID 146261569
CID 146261569

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 146261344) is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide is CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cn(C)nc2C(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,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is CPHSUPSZUFBGCL-QAXIVJNQSA-N. The full InChI is InChI=1S/C38H44ClF2N5O5S/c1-23-6-4-8-32(50-3)28-12-9-26(28)18-46-21-38(15-5-7-24-16-27(39)11-13-30(24)38)22-51-33-14-10-25(17-31(33)46)36(47)43-52(49,20-23)44-37(48)29-19-45(2)42-34(29)35(40)41/h4,8,10-11,13-14,16-17,19,23,26,28,32,35H,5-7,9,12,15,18,20-22H2,1-3H3,(H,43,44,47,48,49)/b8-4+/t23-,26-,28+,32-,38-,52?/m0/s1.
What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 756.32 g/mol, XLogP of 7.07, 4 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,11'S)-7-chloro-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-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 146261344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).