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

C33H44F2N4O2 — CID 58720025

IUPAC(1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]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]3c3cc(F)cc(F)c3)CC1)CCCC2
InChIInChI=1S/C33H44F2N4O2/c1-2-29-31(30-5-3-4-8-39(30)36-29)21-6-9-37(10-7-21)17-25-18-38(19-28(25)22-12-26(34)14-27(35)13-22)20-33(32(40)41)15-23-11-24(23)16-33/h12-14,21,23-25,28H,2-11,15-20H2,1H3,(H,40,41)/t23-,24+,25-,28+,33?/m0/s1
InChIKeyJHQCVZYKQLMHEC-SHBKDAMKSA-N
MW566.74 g/mol
LogP5.46
Rot. Bonds8

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

(1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 58720025) has the molecular formula C33H44F2N4O2 and a molecular weight of 566.74 g/mol. Its IUPAC name is (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID58720025
Molecular FormulaC33H44F2N4O2
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Name(1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]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]3c3cc(F)cc(F)c3)CC1)CCCC2
InChIInChI=1S/C33H44F2N4O2/c1-2-29-31(30-5-3-4-8-39(30)36-29)21-6-9-37(10-7-21)17-25-18-38(19-28(25)22-12-26(34)14-27(35)13-22)20-33(32(40)41)15-23-11-24(23)16-33/h12-14,21,23-25,28H,2-11,15-20H2,1H3,(H,40,41)/t23-,24+,25-,28+,33?/m0/s1
InChIKeyJHQCVZYKQLMHEC-SHBKDAMKSA-N
XLogP5.46
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]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)-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)-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
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
2-[[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methyl-butanoic acid
CID 512885
2-[[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pentanoic acid
CID 512886
2-[[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methyl-pentanoic acid
CID 512887
1-[[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutanecarboxylic acid
CID 512888

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid (CID 58720025) is (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]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]3c3cc(F)cc(F)c3)CC1)CCCC2.
What is the InChIKey of (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is JHQCVZYKQLMHEC-SHBKDAMKSA-N. The full InChI is InChI=1S/C33H44F2N4O2/c1-2-29-31(30-5-3-4-8-39(30)36-29)21-6-9-37(10-7-21)17-25-18-38(19-28(25)22-12-26(34)14-27(35)13-22)20-33(32(40)41)15-23-11-24(23)16-33/h12-14,21,23-25,28H,2-11,15-20H2,1H3,(H,40,41)/t23-,24+,25-,28+,33?/m0/s1.
What are the key properties of (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 566.74 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[(3S,4S)-3-(3,5-difluorophenyl)-4-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]bicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 58720025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).