(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C31H45FN4O2 — CID 70110825

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc2c(c1C1CCN(C[C@H]3CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]3c3cccc(F)c3)CC1)CCCC2
InChIInChI=1S/C31H45FN4O2/c1-5-36-28(25-11-6-7-12-27(25)33-36)21-13-15-34(16-14-21)18-23-19-35(29(30(37)38)31(2,3)4)20-26(23)22-9-8-10-24(32)17-22/h8-10,17,21,23,26,29H,5-7,11-16,18-20H2,1-4H3,(H,37,38)/t23-,26+,29-/m0/s1
InChIKeyIVDLPPMLWKTXMW-LBGGBARHSA-N
MW524.73 g/mol
LogP5.32
Rot. Bonds7

About (2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 70110825) has the molecular formula C31H45FN4O2 and a molecular weight of 524.73 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-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-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID70110825
Molecular FormulaC31H45FN4O2
Molecular Weight524.73 g/mol
Exact Mass524.35
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc2c(c1C1CCN(C[C@H]3CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]3c3cccc(F)c3)CC1)CCCC2
InChIInChI=1S/C31H45FN4O2/c1-5-36-28(25-11-6-7-12-27(25)33-36)21-13-15-34(16-14-21)18-23-19-35(29(30(37)38)31(2,3)4)20-26(23)22-9-8-10-24(32)17-22/h8-10,17,21,23,26,29H,5-7,11-16,18-20H2,1-4H3,(H,37,38)/t23-,26+,29-/m0/s1
InChIKeyIVDLPPMLWKTXMW-LBGGBARHSA-N
XLogP5.32
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

Mrk-1
CID 5481119
{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516172
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516203
(2R,3R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516236
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3,3-dimethyl-butyric acid
CID 516260
(2R)-2-[(3S,4S)-3-[(4-{1-Ethyl-3-[4-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516262
(2R)-2-[(3S,4S)-3-({4-[1-Ethyl-3-(4-isopropylbenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516291
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-tert-butylphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid
CID 516292
[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-cyclohexyl-acetic acid
CID 516294
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516296
(2R)-Cyclohexyl[(3S,4S)-3-({4-[3-(3,5-difluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516298
Cyclohexyl-{3-[4-(2-ethyl-4-phenethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-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-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 70110825) is (2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-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-(2-ethyl-4,5,6,7-tetrahydroindazol-3-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-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCn1nc2c(c1C1CCN(C[C@H]3CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]3c3cccc(F)c3)CC1)CCCC2.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is IVDLPPMLWKTXMW-LBGGBARHSA-N. The full InChI is InChI=1S/C31H45FN4O2/c1-5-36-28(25-11-6-7-12-27(25)33-36)21-13-15-34(16-14-21)18-23-19-35(29(30(37)38)31(2,3)4)20-26(23)22-9-8-10-24(32)17-22/h8-10,17,21,23,26,29H,5-7,11-16,18-20H2,1-4H3,(H,37,38)/t23-,26+,29-/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 524.73 g/mol, XLogP of 5.32, 7 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-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 70110825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).