(3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate

C66H56Cl4F6N8O7 — CID 162087432

IUPAC(3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2CC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12.COC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC(F)(F)C1.OCC1CC(F)(F)C1
InChIInChI=1S/C33H27Cl2F3N4O3.C28H21Cl2FN4O3.C5H8F2O/c1-45-30(43)17-5-8-24-23(11-17)39-29-26-25(9-10-41(24)29)42(15-16-13-32(37,38)14-16)33(27(26)19-3-2-4-21(35)28(19)36)20-7-6-18(34)12-22(20)40-31(33)44;1-38-26(36)13-5-8-21-20(11-13)32-25-22-18(9-10-35(21)25)34-28(23(22)15-3-2-4-17(30)24(15)31)16-7-6-14(29)12-19(16)33-27(28)37;6-5(7)1-4(2-5)3-8/h2-8,11-12,16,25-27H,9-10,13-15H2,1H3,(H,40,44);2-8,11-12,18,22-23,34H,9-10H2,1H3,(H,33,37);4,8H,1-3H2/t25-,26+,27-,33+;18-,22+,23-,28+;/m00./s1
InChIKeyZDDQOTNAMPXHTA-MYJDXYCXSA-N
MW1329.02 g/mol
LogP13.50
Rot. Bonds7

About (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate

(3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate (PubChem CID 162087432) has the molecular formula C66H56Cl4F6N8O7 and a molecular weight of 1329.02 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate
PubChem CID162087432
Molecular FormulaC66H56Cl4F6N8O7
Molecular Weight1329.02 g/mol
Exact Mass1326.29
IUPAC Name(3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc1n2CC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12.COC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC(F)(F)C1.OCC1CC(F)(F)C1
InChIInChI=1S/C33H27Cl2F3N4O3.C28H21Cl2FN4O3.C5H8F2O/c1-45-30(43)17-5-8-24-23(11-17)39-29-26-25(9-10-41(24)29)42(15-16-13-32(37,38)14-16)33(27(26)19-3-2-4-21(35)28(19)36)20-7-6-18(34)12-22(20)40-31(33)44;1-38-26(36)13-5-8-21-20(11-13)32-25-22-18(9-10-35(21)25)34-28(23(22)15-3-2-4-17(30)24(15)31)16-7-6-14(29)12-19(16)33-27(28)37;6-5(7)1-4(2-5)3-8/h2-8,11-12,16,25-27H,9-10,13-15H2,1H3,(H,40,44);2-8,11-12,18,22-23,34H,9-10H2,1H3,(H,33,37);4,8H,1-3H2/t25-,26+,27-,33+;18-,22+,23-,28+;/m00./s1
InChIKeyZDDQOTNAMPXHTA-MYJDXYCXSA-N
XLogP13.50
TPSA181.94 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.02
LogP ≤ 513.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate with MolForge

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Related Compounds

US10717742, Example Ib-139
CID 129029125
(2'R,3S,3'R,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
CID 162663109
US10717742, Example Ib-106
CID 129028424
US10717742, Example Ib-108
CID 129028425
US10882866, Example Ib-106
CID 129028566
US10717742, Example Ib-163
CID 129028614
US10717742, Example Ib-164
CID 129028615
US10717742, Example Ib-131
CID 129028667
US10717742, Example Ib-154
CID 129028670
US10717742, Example Ib-66
CID 129028674
US10717742, Example Ib-150
CID 129028679
US10717742, Example Ib-135
CID 129028791

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate?
The IUPAC name of (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate (CID 162087432) is (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate.
What is the SMILES notation for (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate?
The canonical SMILES for (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate is COC(=O)c1ccc2c(c1)nc1n2CC[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@H]12.COC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC(F)(F)C1.OCC1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate?
The InChIKey is ZDDQOTNAMPXHTA-MYJDXYCXSA-N. The full InChI is InChI=1S/C33H27Cl2F3N4O3.C28H21Cl2FN4O3.C5H8F2O/c1-45-30(43)17-5-8-24-23(11-17)39-29-26-25(9-10-41(24)29)42(15-16-13-32(37,38)14-16)33(27(26)19-3-2-4-21(35)28(19)36)20-7-6-18(34)12-22(20)40-31(33)44;1-38-26(36)13-5-8-21-20(11-13)32-25-22-18(9-10-35(21)25)34-28(23(22)15-3-2-4-17(30)24(15)31)16-7-6-14(29)12-19(16)33-27(28)37;6-5(7)1-4(2-5)3-8/h2-8,11-12,16,25-27H,9-10,13-15H2,1H3,(H,40,44);2-8,11-12,18,22-23,34H,9-10H2,1H3,(H,33,37);4,8H,1-3H2/t25-,26+,27-,33+;18-,22+,23-,28+;/m00./s1.
What are the key properties of (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate?
(3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate has a molecular weight of 1329.02 g/mol, XLogP of 13.50, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)methanol;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3,3-difluorocyclobutyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate;methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate is sourced from PubChem (CID 162087432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).