bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid

C83H81Cl2F4N9O9 — CID 162198492

IUPACbis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(Cl)c3)c3cc4cn[nH]c4cc13)C2.O=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(Cl)c3)c3cc4cn[nH]c4cc13)C2.O=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/2C28H27ClFN3O3.C27H27F2N3O3/c2*29-21-8-19(1-2-22(21)30)33-24-7-16-14-31-32-23(16)9-20(24)25(26(33)15-3-5-36-6-4-15)17-10-28(11-17)12-18(13-28)27(34)35;28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34/h2*1-2,7-9,14-15,17-18H,3-6,10-13H2,(H,31,32)(H,34,35);5-6,11-17H,1-4,7-10H2,(H,30,31)(H,33,34)
InChIKeyZRGNYFQAFOSUCE-UHFFFAOYSA-N
MW1495.51 g/mol
LogP19.14
Rot. Bonds12

About bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid

bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 162198492) has the molecular formula C83H81Cl2F4N9O9 and a molecular weight of 1495.51 g/mol. Its IUPAC name is bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namebis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
PubChem CID162198492
Molecular FormulaC83H81Cl2F4N9O9
Molecular Weight1495.51 g/mol
Exact Mass1493.55
IUPAC Namebis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(Cl)c3)c3cc4cn[nH]c4cc13)C2.O=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(Cl)c3)c3cc4cn[nH]c4cc13)C2.O=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/2C28H27ClFN3O3.C27H27F2N3O3/c2*29-21-8-19(1-2-22(21)30)33-24-7-16-14-31-32-23(16)9-20(24)25(26(33)15-3-5-36-6-4-15)17-10-28(11-17)12-18(13-28)27(34)35;28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34/h2*1-2,7-9,14-15,17-18H,3-6,10-13H2,(H,31,32)(H,34,35);5-6,11-17H,1-4,7-10H2,(H,30,31)(H,33,34)
InChIKeyZRGNYFQAFOSUCE-UHFFFAOYSA-N
XLogP19.14
TPSA240.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001495.51
LogP ≤ 519.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (CID 162198492) is bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(Cl)c3)c3cc4cn[nH]c4cc13)C2.O=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)c(Cl)c3)c3cc4cn[nH]c4cc13)C2.O=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1.
What is the InChIKey of bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZRGNYFQAFOSUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H27ClFN3O3.C27H27F2N3O3/c2*29-21-8-19(1-2-22(21)30)33-24-7-16-14-31-32-23(16)9-20(24)25(26(33)15-3-5-36-6-4-15)17-10-28(11-17)12-18(13-28)27(34)35;28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34/h2*1-2,7-9,14-15,17-18H,3-6,10-13H2,(H,31,32)(H,34,35);5-6,11-17H,1-4,7-10H2,(H,30,31)(H,33,34).
What are the key properties of bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 1495.51 g/mol, XLogP of 19.14, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162198492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).