(2R)-2-[(3R,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 70110830

IUPAC(2R)-2-[(3R,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+/m1/s1
InChIKeyIVDLPPMLWKTXMW-FIYSCABWSA-N
MW524.73 g/mol
LogP5.32
Rot. Bonds7

About (2R)-2-[(3R,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-[(3R,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 70110830) has the molecular formula C31H45FN4O2 and a molecular weight of 524.73 g/mol. Its IUPAC name is (2R)-2-[(3R,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-[(3R,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 CID70110830
Molecular FormulaC31H45FN4O2
Molecular Weight524.73 g/mol
Exact Mass524.35
IUPAC Name(2R)-2-[(3R,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+/m1/s1
InChIKeyIVDLPPMLWKTXMW-FIYSCABWSA-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-[(3R,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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,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-[(3R,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 70110830) is (2R)-2-[(3R,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-[(3R,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-[(3R,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-[(3R,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-FIYSCABWSA-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+/m1/s1.
What are the key properties of (2R)-2-[(3R,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-[(3R,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-[(3R,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 70110830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).