(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C34H41FN4O2 — CID 59959154

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3ccnc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C34H41FN4O2/c35-29-11-5-10-27(20-29)30-23-39(32(34(40)41)18-24-8-4-9-24)22-28(30)21-38-16-13-26(14-17-38)31-12-15-36-33(37-31)19-25-6-2-1-3-7-25/h1-3,5-7,10-12,15,20,24,26,28,30,32H,4,8-9,13-14,16-19,21-23H2,(H,40,41)/t28-,30+,32+/m0/s1
InChIKeyHLPFWRHCVQYPSM-QTKNLHBISA-N
MW556.73 g/mol
LogP5.74
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 59959154) has the molecular formula C34H41FN4O2 and a molecular weight of 556.73 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID59959154
Molecular FormulaC34H41FN4O2
Molecular Weight556.73 g/mol
Exact Mass556.32
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3ccnc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C34H41FN4O2/c35-29-11-5-10-27(20-29)30-23-39(32(34(40)41)18-24-8-4-9-24)22-28(30)21-38-16-13-26(14-17-38)31-12-15-36-33(37-31)19-25-6-2-1-3-7-25/h1-3,5-7,10-12,15,20,24,26,28,30,32H,4,8-9,13-14,16-19,21-23H2,(H,40,41)/t28-,30+,32+/m0/s1
InChIKeyHLPFWRHCVQYPSM-QTKNLHBISA-N
XLogP5.74
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Piperidinyl triazole derivative 3
CID 54597250
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 16222207
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 20664161
(R)-3-Cyclobutyl-2-((3S,4S)-3-(3-fluoro-phenyl)-4-{4-[(5-fluoro-pyrimidin-2-yl)-propyl-amino]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44357079
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(7-ethyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 44401488
(2R)-Cyclohexyl((3S,4S)-3-phenyl-4-{[4-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl)acetic acid
CID 3010258
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(6-fluoro-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 10369469
(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(6-phenyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 20664149
(R)-3-Cyclobutyl-2-((3S,4S)-3-(3-fluoro-phenyl)-4-{4-[propyl-(5-trifluoromethyl-pyrimidin-2-yl)-amino]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44357078
(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(6-trifluoromethyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 44401760
(2R)-Cyclohexyl((3S,4S)-3-phenyl-4-{[4-(2-phenyl-1H-imidazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl)acetic acid
CID 3010259
(R)-Cyclohexyl-{(3S,4S)-3-phenyl-4-[4-(propyl-pyridin-2-yl-amino)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-acetic acid
CID 505878

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 59959154) is (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3ccnc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is HLPFWRHCVQYPSM-QTKNLHBISA-N. The full InChI is InChI=1S/C34H41FN4O2/c35-29-11-5-10-27(20-29)30-23-39(32(34(40)41)18-24-8-4-9-24)22-28(30)21-38-16-13-26(14-17-38)31-12-15-36-33(37-31)19-25-6-2-1-3-7-25/h1-3,5-7,10-12,15,20,24,26,28,30,32H,4,8-9,13-14,16-19,21-23H2,(H,40,41)/t28-,30+,32+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 556.73 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 59959154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).