(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C32H42FN5O2 — CID 516188

IUPAC(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2cccnc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C32H42FN5O2/c1-4-38-30(17-28(35-38)15-23-7-6-12-34-18-23)24-10-13-36(14-11-24)19-26-20-37(31(22(2)3)32(39)40)21-29(26)25-8-5-9-27(33)16-25/h5-9,12,16-18,22,24,26,29,31H,4,10-11,13-15,19-21H2,1-3H3,(H,39,40)/t26-,29+,31+/m0/s1
InChIKeyJJPCMURNTDRPSJ-QRLJAKNQSA-N
MW547.72 g/mol
LogP5.03
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 516188) has the molecular formula C32H42FN5O2 and a molecular weight of 547.72 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID516188
Molecular FormulaC32H42FN5O2
Molecular Weight547.72 g/mol
Exact Mass547.33
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2cccnc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C32H42FN5O2/c1-4-38-30(17-28(35-38)15-23-7-6-12-34-18-23)24-10-13-36(14-11-24)19-26-20-37(31(22(2)3)32(39)40)21-29(26)25-8-5-9-27(33)16-25/h5-9,12,16-18,22,24,26,29,31H,4,10-11,13-15,19-21H2,1-3H3,(H,39,40)/t26-,29+,31+/m0/s1
InChIKeyJJPCMURNTDRPSJ-QRLJAKNQSA-N
XLogP5.03
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 516188) is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCn1nc(Cc2cccnc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is JJPCMURNTDRPSJ-QRLJAKNQSA-N. The full InChI is InChI=1S/C32H42FN5O2/c1-4-38-30(17-28(35-38)15-23-7-6-12-34-18-23)24-10-13-36(14-11-24)19-26-20-37(31(22(2)3)32(39)40)21-29(26)25-8-5-9-27(33)16-25/h5-9,12,16-18,22,24,26,29,31H,4,10-11,13-15,19-21H2,1-3H3,(H,39,40)/t26-,29+,31+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 547.72 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 516188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).