(1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid

C33H45FN4O2 — CID 58720076

IUPAC(1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCCc1nn2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)C[C@H]5C[C@H]5C4)C[C@@H]3c3cccc(F)c3)CC1)CCCC2
InChIInChI=1S/C33H45FN4O2/c1-2-29-31(30-8-3-4-11-38(30)35-29)22-9-12-36(13-10-22)18-26-19-37(20-28(26)23-6-5-7-27(34)15-23)21-33(32(39)40)16-24-14-25(24)17-33/h5-7,15,22,24-26,28H,2-4,8-14,16-21H2,1H3,(H,39,40)/t24-,25+,26-,28+,33?/m0/s1
InChIKeyATRLYZLMBHTWSK-SRQQLKQYSA-N
MW548.75 g/mol
LogP5.32
Rot. Bonds8

About (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid

(1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 58720076) has the molecular formula C33H45FN4O2 and a molecular weight of 548.75 g/mol. Its IUPAC name is (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID58720076
Molecular FormulaC33H45FN4O2
Molecular Weight548.75 g/mol
Exact Mass548.35
IUPAC Name(1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCCc1nn2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)C[C@H]5C[C@H]5C4)C[C@@H]3c3cccc(F)c3)CC1)CCCC2
InChIInChI=1S/C33H45FN4O2/c1-2-29-31(30-8-3-4-11-38(30)35-29)22-9-12-36(13-10-22)18-26-19-37(20-28(26)23-6-5-7-27(34)15-23)21-33(32(39)40)16-24-14-25(24)17-33/h5-7,15,22,24-26,28H,2-4,8-14,16-21H2,1H3,(H,39,40)/t24-,25+,26-,28+,33?/m0/s1
InChIKeyATRLYZLMBHTWSK-SRQQLKQYSA-N
XLogP5.32
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Related Compounds

[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
(2R)-2-[(3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 516361
(2R)-Cyclohexyl[(3S,4S)-3-({4-[3-(2,4-difluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516299
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-cyclopropyl-propionic acid
CID 516362
(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(1-methyl-1-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-phenylpyrrolidin-1-yl]acetic acid
CID 516358
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516295
Cyclohexyl-[3-[4-(2-ethyl-5-phenethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-acetic acid
CID 516353
Cyclohexyl-(3-{4-[2-ethyl-4-(1-phenyl-cyclopropyl)-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-phenyl-pyrrolidin-1-yl)-acetic acid
CID 44384969
2-{[(3S,4S)-3-[(4-{3-Benzyl-1-ethyl-1H-pyrazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methylpropionic Acid
CID 512884
1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
CID 166638227

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid (CID 58720076) is (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid is CCc1nn2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)C[C@H]5C[C@H]5C4)C[C@@H]3c3cccc(F)c3)CC1)CCCC2.
What is the InChIKey of (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is ATRLYZLMBHTWSK-SRQQLKQYSA-N. The full InChI is InChI=1S/C33H45FN4O2/c1-2-29-31(30-8-3-4-11-38(30)35-29)22-9-12-36(13-10-22)18-26-19-37(20-28(26)23-6-5-7-27(34)15-23)21-33(32(39)40)16-24-14-25(24)17-33/h5-7,15,22,24-26,28H,2-4,8-14,16-21H2,1H3,(H,39,40)/t24-,25+,26-,28+,33?/m0/s1.
What are the key properties of (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 548.75 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 58720076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).