(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid

C35H45FN4O2 — CID 20664070

IUPAC(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C(C)N([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H45FN4O2/c1-3-40-33(21-30(37-40)18-25-8-5-4-6-9-25)27-14-16-38(17-15-27)22-31-24(2)39(34(35(41)42)19-26-12-13-26)23-32(31)28-10-7-11-29(36)20-28/h4-11,20-21,24,26-27,31-32,34H,3,12-19,22-23H2,1-2H3,(H,41,42)/t24?,31-,32+,34+/m0/s1
InChIKeyNVOXLAUOTBTJGY-MYCRCRQCSA-N
MW572.77 g/mol
LogP6.17
Rot. Bonds11

About (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid (PubChem CID 20664070) has the molecular formula C35H45FN4O2 and a molecular weight of 572.77 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid
PubChem CID20664070
Molecular FormulaC35H45FN4O2
Molecular Weight572.77 g/mol
Exact Mass572.35
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C(C)N([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H45FN4O2/c1-3-40-33(21-30(37-40)18-25-8-5-4-6-9-25)27-14-16-38(17-15-27)22-31-24(2)39(34(35(41)42)19-26-12-13-26)23-32(31)28-10-7-11-29(36)20-28/h4-11,20-21,24,26-27,31-32,34H,3,12-19,22-23H2,1-2H3,(H,41,42)/t24?,31-,32+,34+/m0/s1
InChIKeyNVOXLAUOTBTJGY-MYCRCRQCSA-N
XLogP6.17
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid (CID 20664070) is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C(C)N([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
The InChIKey is NVOXLAUOTBTJGY-MYCRCRQCSA-N. The full InChI is InChI=1S/C35H45FN4O2/c1-3-40-33(21-30(37-40)18-25-8-5-4-6-9-25)27-14-16-38(17-15-27)22-31-24(2)39(34(35(41)42)19-26-12-13-26)23-32(31)28-10-7-11-29(36)20-28/h4-11,20-21,24,26-27,31-32,34H,3,12-19,22-23H2,1-2H3,(H,41,42)/t24?,31-,32+,34+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid has a molecular weight of 572.77 g/mol, XLogP of 6.17, 11 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-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 20664070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).