4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C68H62F10N10O8 — CID 139513746

IUPAC4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2CC(c3ccc(-c4cc(NC(=O)N5C[C@H]6CC(c7cccc(C8COCCN8c8ccc9nc(C(=O)N%10C[C@H]%11CC(c%12ccccc%12C(F)(F)F)C[C@H]%11C%10)cn9n8)c7C(F)(F)F)C[C@H]6C5)c(C(=O)O)cn4)cc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C68H62F10N10O8/c69-44-9-11-53(49(23-44)62(90)91)81-64(94)85-28-40-18-36(19-41(40)29-85)46-10-8-34(22-52(46)67(73,74)75)54-24-55(50(25-79-54)63(92)93)82-65(95)86-30-42-20-37(21-43(42)31-86)47-5-3-6-48(60(47)68(76,77)78)57-33-96-15-14-87(57)59-13-12-58-80-56(32-88(58)83-59)61(89)84-26-38-16-35(17-39(38)27-84)45-4-1-2-7-51(45)66(70,71)72/h1-13,22-25,32,35-43,57H,14-21,26-31,33H2,(H,81,94)(H,90,91)(H,92,93)(H,79,82,95)/t35?,36?,37?,38-,39+,40-,41+,42-,43+,57?
InChIKeyZMSIMFJYLMGFLJ-KGXOIMLQSA-N
MW1337.29 g/mol
LogP13.54
Rot. Bonds11

About 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 139513746) has the molecular formula C68H62F10N10O8 and a molecular weight of 1337.29 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID139513746
Molecular FormulaC68H62F10N10O8
Molecular Weight1337.29 g/mol
Exact Mass1336.46
IUPAC Name4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2CC(c3ccc(-c4cc(NC(=O)N5C[C@H]6CC(c7cccc(C8COCCN8c8ccc9nc(C(=O)N%10C[C@H]%11CC(c%12ccccc%12C(F)(F)F)C[C@H]%11C%10)cn9n8)c7C(F)(F)F)C[C@H]6C5)c(C(=O)O)cn4)cc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C68H62F10N10O8/c69-44-9-11-53(49(23-44)62(90)91)81-64(94)85-28-40-18-36(19-41(40)29-85)46-10-8-34(22-52(46)67(73,74)75)54-24-55(50(25-79-54)63(92)93)82-65(95)86-30-42-20-37(21-43(42)31-86)47-5-3-6-48(60(47)68(76,77)78)57-33-96-15-14-87(57)59-13-12-58-80-56(32-88(58)83-59)61(89)84-26-38-16-35(17-39(38)27-84)45-4-1-2-7-51(45)66(70,71)72/h1-13,22-25,32,35-43,57H,14-21,26-31,33H2,(H,81,94)(H,90,91)(H,92,93)(H,79,82,95)/t35?,36?,37?,38-,39+,40-,41+,42-,43+,57?
InChIKeyZMSIMFJYLMGFLJ-KGXOIMLQSA-N
XLogP13.54
TPSA215.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.29
LogP ≤ 513.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 139513746) is 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is O=C(O)c1cc(F)ccc1NC(=O)N1C[C@H]2CC(c3ccc(-c4cc(NC(=O)N5C[C@H]6CC(c7cccc(C8COCCN8c8ccc9nc(C(=O)N%10C[C@H]%11CC(c%12ccccc%12C(F)(F)F)C[C@H]%11C%10)cn9n8)c7C(F)(F)F)C[C@H]6C5)c(C(=O)O)cn4)cc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is ZMSIMFJYLMGFLJ-KGXOIMLQSA-N. The full InChI is InChI=1S/C68H62F10N10O8/c69-44-9-11-53(49(23-44)62(90)91)81-64(94)85-28-40-18-36(19-41(40)29-85)46-10-8-34(22-52(46)67(73,74)75)54-24-55(50(25-79-54)63(92)93)82-65(95)86-30-42-20-37(21-43(42)31-86)47-5-3-6-48(60(47)68(76,77)78)57-33-96-15-14-87(57)59-13-12-58-80-56(32-88(58)83-59)61(89)84-26-38-16-35(17-39(38)27-84)45-4-1-2-7-51(45)66(70,71)72/h1-13,22-25,32,35-43,57H,14-21,26-31,33H2,(H,81,94)(H,90,91)(H,92,93)(H,79,82,95)/t35?,36?,37?,38-,39+,40-,41+,42-,43+,57?.
What are the key properties of 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 1337.29 g/mol, XLogP of 13.54, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-5-[3-[4-[2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]imidazo[1,2-b]pyridazin-6-yl]morpholin-3-yl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-6-[4-[(3aR,6aS)-2-[(2-carboxy-4-fluorophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139513746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).