3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid

C30H42FN5O2 — CID 18342547

IUPAC3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H]3CCC3CCC(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C30H42FN5O2/c1-2-15-36(30-32-13-4-14-33-30)26-11-16-34(17-12-26)19-24-20-35(28-9-7-22(28)8-10-29(37)38)21-27(24)23-5-3-6-25(31)18-23/h3-6,13-14,18,22,24,26-28H,2,7-12,15-17,19-21H2,1H3,(H,37,38)/t22?,24-,27+,28+/m0/s1
InChIKeyKUWIJYDAPHGJCM-CQBGVYSDSA-N
MW523.70 g/mol
LogP4.66
Rot. Bonds11

About 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid

3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid (PubChem CID 18342547) has the molecular formula C30H42FN5O2 and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid
PubChem CID18342547
Molecular FormulaC30H42FN5O2
Molecular Weight523.70 g/mol
Exact Mass523.33
IUPAC Name3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H]3CCC3CCC(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C30H42FN5O2/c1-2-15-36(30-32-13-4-14-33-30)26-11-16-34(17-12-26)19-24-20-35(28-9-7-22(28)8-10-29(37)38)21-27(24)23-5-3-6-25(31)18-23/h3-6,13-14,18,22,24,26-28H,2,7-12,15-17,19-21H2,1H3,(H,37,38)/t22?,24-,27+,28+/m0/s1
InChIKeyKUWIJYDAPHGJCM-CQBGVYSDSA-N
XLogP4.66
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid?
The IUPAC name of 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid (CID 18342547) is 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid.
What is the SMILES notation for 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid?
The canonical SMILES for 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid is CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H]3CCC3CCC(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid?
The InChIKey is KUWIJYDAPHGJCM-CQBGVYSDSA-N. The full InChI is InChI=1S/C30H42FN5O2/c1-2-15-36(30-32-13-4-14-33-30)26-11-16-34(17-12-26)19-24-20-35(28-9-7-22(28)8-10-29(37)38)21-27(24)23-5-3-6-25(31)18-23/h3-6,13-14,18,22,24,26-28H,2,7-12,15-17,19-21H2,1H3,(H,37,38)/t22?,24-,27+,28+/m0/s1.
What are the key properties of 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid?
3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid has a molecular weight of 523.70 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]propanoic acid is sourced from PubChem (CID 18342547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).