N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide

C22H22F3N5O5 — CID 170619179

IUPACN-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESNCc1ccc(Cn2[nH]c(NC(=O)C(O)(O)c3ccc(C4(C(F)(F)F)CC4)cc3)c(O)c2=O)nc1
InChIInChI=1S/C22H22F3N5O5/c23-22(24,25)20(7-8-20)13-2-4-14(5-3-13)21(34,35)19(33)28-17-16(31)18(32)30(29-17)11-15-6-1-12(9-26)10-27-15/h1-6,10,29,31,34-35H,7-9,11,26H2,(H,28,33)
InChIKeyCLHFZSUILGAMLW-UHFFFAOYSA-N
MW493.44 g/mol
LogP1.15
Rot. Bonds7

About N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide

N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (PubChem CID 170619179) has the molecular formula C22H22F3N5O5 and a molecular weight of 493.44 g/mol. Its IUPAC name is N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
PubChem CID170619179
Molecular FormulaC22H22F3N5O5
Molecular Weight493.44 g/mol
Exact Mass493.16
IUPAC NameN-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESNCc1ccc(Cn2[nH]c(NC(=O)C(O)(O)c3ccc(C4(C(F)(F)F)CC4)cc3)c(O)c2=O)nc1
InChIInChI=1S/C22H22F3N5O5/c23-22(24,25)20(7-8-20)13-2-4-14(5-3-13)21(34,35)19(33)28-17-16(31)18(32)30(29-17)11-15-6-1-12(9-26)10-27-15/h1-6,10,29,31,34-35H,7-9,11,26H2,(H,28,33)
InChIKeyCLHFZSUILGAMLW-UHFFFAOYSA-N
XLogP1.15
TPSA166.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The IUPAC name of N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (CID 170619179) is N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The canonical SMILES for N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is NCc1ccc(Cn2[nH]c(NC(=O)C(O)(O)c3ccc(C4(C(F)(F)F)CC4)cc3)c(O)c2=O)nc1.
What is the InChIKey of N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The InChIKey is CLHFZSUILGAMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5/c23-22(24,25)20(7-8-20)13-2-4-14(5-3-13)21(34,35)19(33)28-17-16(31)18(32)30(29-17)11-15-6-1-12(9-26)10-27-15/h1-6,10,29,31,34-35H,7-9,11,26H2,(H,28,33).
What are the key properties of N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide has a molecular weight of 493.44 g/mol, XLogP of 1.15, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(aminomethyl)-2-pyridinyl]methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 170619179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).