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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide

C38H44ClF2N5O6S — CID 146261569

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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide
SMILESCOc1nn(C(F)F)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C38H44ClF2N5O6S/c1-23-6-4-8-32(50-2)28-12-9-26(28)18-45-21-38(15-5-7-24-16-27(39)11-13-30(24)38)22-52-33-14-10-25(17-31(33)45)34(47)43-53(49,20-23)44-35(48)29-19-46(37(40)41)42-36(29)51-3/h4,8,10-11,13-14,16-17,19,23,26,28,32,37H,5-7,9,12,15,18,20-22H2,1-3H3,(H,43,44,47,48,49)/b8-4+/t23-,26-,28+,32-,38-,53?/m0/s1
InChIKeyGKQWWPRVXMYNGC-DPYALEQFSA-N
MW772.32 g/mol
LogP7.00
Rot. Bonds5

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]-1-(difluoromethyl)-3-methoxypyrazole-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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide (PubChem CID 146261569) has the molecular formula C38H44ClF2N5O6S and a molecular weight of 772.32 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]-1-(difluoromethyl)-3-methoxypyrazole-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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide
PubChem CID146261569
Molecular FormulaC38H44ClF2N5O6S
Molecular Weight772.32 g/mol
Exact Mass771.27
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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide
SMILESCOc1nn(C(F)F)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C38H44ClF2N5O6S/c1-23-6-4-8-32(50-2)28-12-9-26(28)18-45-21-38(15-5-7-24-16-27(39)11-13-30(24)38)22-52-33-14-10-25(17-31(33)45)34(47)43-53(49,20-23)44-35(48)29-19-46(37(40)41)42-36(29)51-3/h4,8,10-11,13-14,16-17,19,23,26,28,32,37H,5-7,9,12,15,18,20-22H2,1-3H3,(H,43,44,47,48,49)/b8-4+/t23-,26-,28+,32-,38-,53?/m0/s1
InChIKeyGKQWWPRVXMYNGC-DPYALEQFSA-N
XLogP7.00
TPSA124.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.32
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide with MolForge

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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]-1-(difluoromethyl)-3-methoxypyrazole-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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide (CID 146261569) 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]-1-(difluoromethyl)-3-methoxypyrazole-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]-1-(difluoromethyl)-3-methoxypyrazole-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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide is COc1nn(C(F)F)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[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,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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide?
The InChIKey is GKQWWPRVXMYNGC-DPYALEQFSA-N. The full InChI is InChI=1S/C38H44ClF2N5O6S/c1-23-6-4-8-32(50-2)28-12-9-26(28)18-45-21-38(15-5-7-24-16-27(39)11-13-30(24)38)22-52-33-14-10-25(17-31(33)45)34(47)43-53(49,20-23)44-35(48)29-19-46(37(40)41)42-36(29)51-3/h4,8,10-11,13-14,16-17,19,23,26,28,32,37H,5-7,9,12,15,18,20-22H2,1-3H3,(H,43,44,47,48,49)/b8-4+/t23-,26-,28+,32-,38-,53?/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]-1-(difluoromethyl)-3-methoxypyrazole-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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide has a molecular weight of 772.32 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(difluoromethyl)-3-methoxypyrazole-4-carboxamide is sourced from PubChem (CID 146261569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).