(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

C36H45F3N4O2 — CID 516299

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2ccc(F)cc2F)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H45F3N4O2/c1-2-43-34(20-31(40-43)18-27-11-12-30(38)19-33(27)39)24-13-15-41(16-14-24)21-28-22-42(23-32(28)26-9-6-10-29(37)17-26)35(36(44)45)25-7-4-3-5-8-25/h6,9-12,17,19-20,24-25,28,32,35H,2-5,7-8,13-16,18,21-23H2,1H3,(H,44,45)/t28-,32+,35+/m0/s1
InChIKeyHLXHQRLDYFRWRZ-OBAPADDSSA-N
MW622.78 g/mol
LogP6.84
Rot. Bonds10

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 516299) has the molecular formula C36H45F3N4O2 and a molecular weight of 622.78 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
PubChem CID516299
Molecular FormulaC36H45F3N4O2
Molecular Weight622.78 g/mol
Exact Mass622.35
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2ccc(F)cc2F)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H45F3N4O2/c1-2-43-34(20-31(40-43)18-27-11-12-30(38)19-33(27)39)24-13-15-41(16-14-24)21-28-22-42(23-32(28)26-9-6-10-29(37)17-26)35(36(44)45)25-7-4-3-5-8-25/h6,9-12,17,19-20,24-25,28,32,35H,2-5,7-8,13-16,18,21-23H2,1H3,(H,44,45)/t28-,32+,35+/m0/s1
InChIKeyHLXHQRLDYFRWRZ-OBAPADDSSA-N
XLogP6.84
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (CID 516299) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is CCn1nc(Cc2ccc(F)cc2F)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is HLXHQRLDYFRWRZ-OBAPADDSSA-N. The full InChI is InChI=1S/C36H45F3N4O2/c1-2-43-34(20-31(40-43)18-27-11-12-30(38)19-33(27)39)24-13-15-41(16-14-24)21-28-22-42(23-32(28)26-9-6-10-29(37)17-26)35(36(44)45)25-7-4-3-5-8-25/h6,9-12,17,19-20,24-25,28,32,35H,2-5,7-8,13-16,18,21-23H2,1H3,(H,44,45)/t28-,32+,35+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 622.78 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).