(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C35H45FN4O4 — CID 516285

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H45FN4O4/c1-5-40-30(18-28(37-40)15-23-9-10-31-32(16-23)44-22-43-31)24-11-13-38(14-12-24)19-26-20-39(33(34(41)42)35(2,3)4)21-29(26)25-7-6-8-27(36)17-25/h6-10,16-18,24,26,29,33H,5,11-15,19-22H2,1-4H3,(H,41,42)/t26-,29+,33-/m0/s1
InChIKeyFEKNIQDVBGNYIH-NEUJRDPRSA-N
MW604.77 g/mol
LogP5.76
Rot. Bonds9

About (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 516285) has the molecular formula C35H45FN4O4 and a molecular weight of 604.77 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID516285
Molecular FormulaC35H45FN4O4
Molecular Weight604.77 g/mol
Exact Mass604.34
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C35H45FN4O4/c1-5-40-30(18-28(37-40)15-23-9-10-31-32(16-23)44-22-43-31)24-11-13-38(14-12-24)19-26-20-39(33(34(41)42)35(2,3)4)21-29(26)25-7-6-8-27(36)17-25/h6-10,16-18,24,26,29,33H,5,11-15,19-22H2,1-4H3,(H,41,42)/t26-,29+,33-/m0/s1
InChIKeyFEKNIQDVBGNYIH-NEUJRDPRSA-N
XLogP5.76
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 516285) is (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is FEKNIQDVBGNYIH-NEUJRDPRSA-N. The full InChI is InChI=1S/C35H45FN4O4/c1-5-40-30(18-28(37-40)15-23-9-10-31-32(16-23)44-22-43-31)24-11-13-38(14-12-24)19-26-20-39(33(34(41)42)35(2,3)4)21-29(26)25-7-6-8-27(36)17-25/h6-10,16-18,24,26,29,33H,5,11-15,19-22H2,1-4H3,(H,41,42)/t26-,29+,33-/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 604.77 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 516285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).