(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C34H45FN4O3 — CID 20664127

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C34H45FN4O3/c1-4-23(3)33(34(40)41)39-21-27(31(22-39)26-7-6-8-28(35)18-26)20-38-15-13-25(14-16-38)32-19-29(36-37-32)17-24-9-11-30(12-10-24)42-5-2/h6-12,18-19,23,25,27,31,33H,4-5,13-17,20-22H2,1-3H3,(H,36,37)(H,40,41)/t23-,27-,31+,33+/m0/s1
InChIKeyPIVPHDQVSKZDPN-MQMFKJKRSA-N
MW576.76 g/mol
LogP5.93
Rot. Bonds12

About (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 20664127) has the molecular formula C34H45FN4O3 and a molecular weight of 576.76 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-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-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID20664127
Molecular FormulaC34H45FN4O3
Molecular Weight576.76 g/mol
Exact Mass576.35
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C34H45FN4O3/c1-4-23(3)33(34(40)41)39-21-27(31(22-39)26-7-6-8-28(35)18-26)20-38-15-13-25(14-16-38)32-19-29(36-37-32)17-24-9-11-30(12-10-24)42-5-2/h6-12,18-19,23,25,27,31,33H,4-5,13-17,20-22H2,1-3H3,(H,36,37)(H,40,41)/t23-,27-,31+,33+/m0/s1
InChIKeyPIVPHDQVSKZDPN-MQMFKJKRSA-N
XLogP5.93
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-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-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 20664127) is (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-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-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-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-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n[nH]2)cc1.
What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is PIVPHDQVSKZDPN-MQMFKJKRSA-N. The full InChI is InChI=1S/C34H45FN4O3/c1-4-23(3)33(34(40)41)39-21-27(31(22-39)26-7-6-8-28(35)18-26)20-38-15-13-25(14-16-38)32-19-29(36-37-32)17-24-9-11-30(12-10-24)42-5-2/h6-12,18-19,23,25,27,31,33H,4-5,13-17,20-22H2,1-3H3,(H,36,37)(H,40,41)/t23-,27-,31+,33+/m0/s1.
What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 576.76 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 20664127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).