2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid

C63H54F9N7O7 — CID 139513756

IUPAC2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C3C[C@@H]4CN(C(=O)c5ncccn5)C[C@@H]4C3)c(C(F)(F)F)c2)cc1NC(=O)N1C[C@H]2CC(c3ccc(-c4ccc(NC(=O)N5C[C@H]6CC(c7ccccc7C(F)(F)F)=C[C@H]6C5)c(C(=O)O)c4)cc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C63H54F9N7O7/c64-61(65,66)50-5-2-1-4-45(50)36-16-41-28-78(29-42(41)17-36)59(85)75-53-13-9-32(22-49(53)58(83)84)33-6-10-46(51(23-33)62(67,68)69)38-20-43-30-79(31-44(43)21-38)60(86)76-54-25-35(8-12-48(54)57(81)82)34-7-11-47(52(24-34)63(70,71)72)37-18-39-26-77(27-40(39)19-37)56(80)55-73-14-3-15-74-55/h1-16,22-25,37-44H,17-21,26-31H2,(H,75,85)(H,76,86)(H,81,82)(H,83,84)/t37?,38?,39-,40+,41-,42+,43-,44+/m0/s1
InChIKeyGHORIIUOZJAQJH-GVVGNEQMSA-N
MW1192.15 g/mol
LogP13.75
Rot. Bonds10

About 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid

2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 139513756) has the molecular formula C63H54F9N7O7 and a molecular weight of 1192.15 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID139513756
Molecular FormulaC63H54F9N7O7
Molecular Weight1192.15 g/mol
Exact Mass1191.39
IUPAC Name2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C3C[C@@H]4CN(C(=O)c5ncccn5)C[C@@H]4C3)c(C(F)(F)F)c2)cc1NC(=O)N1C[C@H]2CC(c3ccc(-c4ccc(NC(=O)N5C[C@H]6CC(c7ccccc7C(F)(F)F)=C[C@H]6C5)c(C(=O)O)c4)cc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C63H54F9N7O7/c64-61(65,66)50-5-2-1-4-45(50)36-16-41-28-78(29-42(41)17-36)59(85)75-53-13-9-32(22-49(53)58(83)84)33-6-10-46(51(23-33)62(67,68)69)38-20-43-30-79(31-44(43)21-38)60(86)76-54-25-35(8-12-48(54)57(81)82)34-7-11-47(52(24-34)63(70,71)72)37-18-39-26-77(27-40(39)19-37)56(80)55-73-14-3-15-74-55/h1-16,22-25,37-44H,17-21,26-31H2,(H,75,85)(H,76,86)(H,81,82)(H,83,84)/t37?,38?,39-,40+,41-,42+,43-,44+/m0/s1
InChIKeyGHORIIUOZJAQJH-GVVGNEQMSA-N
XLogP13.75
TPSA185.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.15
LogP ≤ 513.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic 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 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid (CID 139513756) is 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C3C[C@@H]4CN(C(=O)c5ncccn5)C[C@@H]4C3)c(C(F)(F)F)c2)cc1NC(=O)N1C[C@H]2CC(c3ccc(-c4ccc(NC(=O)N5C[C@H]6CC(c7ccccc7C(F)(F)F)=C[C@H]6C5)c(C(=O)O)c4)cc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is GHORIIUOZJAQJH-GVVGNEQMSA-N. The full InChI is InChI=1S/C63H54F9N7O7/c64-61(65,66)50-5-2-1-4-45(50)36-16-41-28-78(29-42(41)17-36)59(85)75-53-13-9-32(22-49(53)58(83)84)33-6-10-46(51(23-33)62(67,68)69)38-20-43-30-79(31-44(43)21-38)60(86)76-54-25-35(8-12-48(54)57(81)82)34-7-11-47(52(24-34)63(70,71)72)37-18-39-26-77(27-40(39)19-37)56(80)55-73-14-3-15-74-55/h1-16,22-25,37-44H,17-21,26-31H2,(H,75,85)(H,76,86)(H,81,82)(H,83,84)/t37?,38?,39-,40+,41-,42+,43-,44+/m0/s1.
What are the key properties of 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid?
2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 1192.15 g/mol, XLogP of 13.75, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-5-[4-[4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-3-carboxyphenyl]-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-4-[4-[(3aS,6aR)-2-(pyrimidine-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 139513756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).