(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C35H45F3N4O3 — CID 516224

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H45F3N4O3/c1-4-23(3)33(34(43)44)41-21-27(31(22-41)26-7-6-8-28(36)18-26)20-40-15-13-25(14-16-40)32-19-29(39-42(32)5-2)17-24-9-11-30(12-10-24)45-35(37)38/h6-12,18-19,23,25,27,31,33,35H,4-5,13-17,20-22H2,1-3H3,(H,43,44)/t23-,27-,31+,33+/m0/s1
InChIKeyKXTISGVXSYBLGP-MQMFKJKRSA-N
MW626.76 g/mol
LogP6.63
Rot. Bonds13

About (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516224) has the molecular formula C35H45F3N4O3 and a molecular weight of 626.76 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516224
Molecular FormulaC35H45F3N4O3
Molecular Weight626.76 g/mol
Exact Mass626.34
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H45F3N4O3/c1-4-23(3)33(34(43)44)41-21-27(31(22-41)26-7-6-8-28(36)18-26)20-40-15-13-25(14-16-40)32-19-29(39-42(32)5-2)17-24-9-11-30(12-10-24)45-35(37)38/h6-12,18-19,23,25,27,31,33,35H,4-5,13-17,20-22H2,1-3H3,(H,43,44)/t23-,27-,31+,33+/m0/s1
InChIKeyKXTISGVXSYBLGP-MQMFKJKRSA-N
XLogP6.63
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516224) is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is KXTISGVXSYBLGP-MQMFKJKRSA-N. The full InChI is InChI=1S/C35H45F3N4O3/c1-4-23(3)33(34(43)44)41-21-27(31(22-41)26-7-6-8-28(36)18-26)20-40-15-13-25(14-16-40)32-19-29(39-42(32)5-2)17-24-9-11-30(12-10-24)45-35(37)38/h6-12,18-19,23,25,27,31,33,35H,4-5,13-17,20-22H2,1-3H3,(H,43,44)/t23-,27-,31+,33+/m0/s1.
What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 626.76 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).