(2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid

C70H85F2N9O4 — CID 142020825

About (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 142020825) has the molecular formula C70H85F2N9O4 and a molecular weight of 1154.50 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid
• PubChem CID: 142020825
• Molecular Formula: C70H85F2N9O4
• Molecular Weight: 1154.50 g/mol
• Exact Mass: 1153.67
• IUPAC Name: (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid
• SMILES: CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCC(c5ccc([C@H]6CN([C@@H](C(=O)O)C7CCCCC7)C[C@@H]6CN6CCC(c7cc(-c8ccc(C#N)cc8)n[nH]7)CC6)cc5)C4)C[C@@H]3c3ccccc3)CC2)cc1C(F)(F)c1ccccc1
• InChI: InChI=1S/C70H85F2N9O4/c1-2-81-65(70(71,72)59-19-10-5-11-20-59)39-64(76-81)53-31-35-78(36-32-53)41-57-44-80(45-60(57)49-13-6-3-7-14-49)67(69(84)85)56-18-12-17-55(37-56)48-25-27-50(28-26-48)61-46-79(66(68(82)83)54-15-8-4-9-16-54)43-58(61)42-77-33-29-52(30-34-77)63-38-62(74-75-63)51-23-21-47(40-73)22-24-51/h3,5-7,10-11,13-14,19-28,38-39,52-58,60-61,66-67H,2,4,8-9,12,15-18,29-37,41-46H2,1H3,(H,74,75)(H,82,83)(H,84,85)/t55?,56?,57-,58-,60+,61+,66+,67+/m0/s1
• InChIKey: FJLDNIJMOTVURT-IKKMQFQLSA-N
• XLogP: 12.56
• TPSA: 157.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.50
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 142020825) is (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid is CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCC(c5ccc([C@H]6CN([C@@H](C(=O)O)C7CCCCC7)C[C@@H]6CN6CCC(c7cc(-c8ccc(C#N)cc8)n[nH]7)CC6)cc5)C4)C[C@@H]3c3ccccc3)CC2)cc1C(F)(F)c1ccccc1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is FJLDNIJMOTVURT-IKKMQFQLSA-N. The full InChI is InChI=1S/C70H85F2N9O4/c1-2-81-65(70(71,72)59-19-10-5-11-20-59)39-64(76-81)53-31-35-78(36-32-53)41-57-44-80(45-60(57)49-13-6-3-7-14-49)67(69(84)85)56-18-12-17-55(37-56)48-25-27-50(28-26-48)61-46-79(66(68(82)83)54-15-8-4-9-16-54)43-58(61)42-77-33-29-52(30-34-77)63-38-62(74-75-63)51-23-21-47(40-73)22-24-51/h3,5-7,10-11,13-14,19-28,38-39,52-58,60-61,66-67H,2,4,8-9,12,15-18,29-37,41-46H2,1H3,(H,74,75)(H,82,83)(H,84,85)/t55?,56?,57-,58-,60+,61+,66+,67+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid?

(2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 1154.50 g/mol, XLogP of 12.56, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 142020825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).