(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C36H41FN4O2 — CID 5276945

IUPAC(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(c3cnc4ccc(-c5ccccc5)cn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C36H41FN4O2/c37-31-11-5-10-28(19-31)32-24-40(33(36(42)43)18-25-6-4-7-25)22-30(32)21-39-16-14-27(15-17-39)34-20-38-35-13-12-29(23-41(34)35)26-8-2-1-3-9-26/h1-3,5,8-13,19-20,23,25,27,30,32-33H,4,6-7,14-18,21-22,24H2,(H,42,43)/t30?,32-,33-/m1/s1
InChIKeyNOMDKPQZZPKQLJ-PKYOMLKSSA-N
MW580.75 g/mol
LogP6.68
Rot. Bonds9

About (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 5276945) has the molecular formula C36H41FN4O2 and a molecular weight of 580.75 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID5276945
Molecular FormulaC36H41FN4O2
Molecular Weight580.75 g/mol
Exact Mass580.32
IUPAC Name(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(c3cnc4ccc(-c5ccccc5)cn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C36H41FN4O2/c37-31-11-5-10-28(19-31)32-24-40(33(36(42)43)18-25-6-4-7-25)22-30(32)21-39-16-14-27(15-17-39)34-20-38-35-13-12-29(23-41(34)35)26-8-2-1-3-9-26/h1-3,5,8-13,19-20,23,25,27,30,32-33H,4,6-7,14-18,21-22,24H2,(H,42,43)/t30?,32-,33-/m1/s1
InChIKeyNOMDKPQZZPKQLJ-PKYOMLKSSA-N
XLogP6.68
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid with MolForge

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Related Compounds

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CID 68752
(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)-{(3S,4S)-3-[4-(3-Benzoimidazol-1-yl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
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(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
(R)-2-[(3S,4S)-3-[4-(6-Chloro-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-cyclobutyl-propionic acid
CID 44401751
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(6,8-dichloro-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 44401956
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyrazin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 59959034
(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
2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)-2-phenylacetic acid
CID 25256857
(4-Fluorophenyl)(4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}piperidin-1-yl)acetic acid
CID 44573338
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 5276945) is (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1CC(CN2CCC(c3cnc4ccc(-c5ccccc5)cn34)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is NOMDKPQZZPKQLJ-PKYOMLKSSA-N. The full InChI is InChI=1S/C36H41FN4O2/c37-31-11-5-10-28(19-31)32-24-40(33(36(42)43)18-25-6-4-7-25)22-30(32)21-39-16-14-27(15-17-39)34-20-38-35-13-12-29(23-41(34)35)26-8-2-1-3-9-26/h1-3,5,8-13,19-20,23,25,27,30,32-33H,4,6-7,14-18,21-22,24H2,(H,42,43)/t30?,32-,33-/m1/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 580.75 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 5276945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).