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

C22H18F3N5O5 — CID 170619205

IUPACN-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESN#Cc1ccc(Cn2[nH]c(NC(=O)C(O)(O)c3ccc(C4(C(F)(F)F)CC4)cc3)c(O)c2=O)nc1
InChIInChI=1S/C22H18F3N5O5/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,7-8,11H2,(H,28,33)
InChIKeyNKNHEYJBJAYRIP-UHFFFAOYSA-N
MW489.41 g/mol
LogP1.57
Rot. Bonds6

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

N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (PubChem CID 170619205) has the molecular formula C22H18F3N5O5 and a molecular weight of 489.41 g/mol. Its IUPAC name is N-[2-[(5-cyano-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-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
PubChem CID170619205
Molecular FormulaC22H18F3N5O5
Molecular Weight489.41 g/mol
Exact Mass489.13
IUPAC NameN-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESN#Cc1ccc(Cn2[nH]c(NC(=O)C(O)(O)c3ccc(C4(C(F)(F)F)CC4)cc3)c(O)c2=O)nc1
InChIInChI=1S/C22H18F3N5O5/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,7-8,11H2,(H,28,33)
InChIKeyNKNHEYJBJAYRIP-UHFFFAOYSA-N
XLogP1.57
TPSA164.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 51.57
H-Bond Donors ≤ 55
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-cyano-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-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (CID 170619205) is N-[2-[(5-cyano-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-cyano-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-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is N#Cc1ccc(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-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The InChIKey is NKNHEYJBJAYRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O5/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,7-8,11H2,(H,28,33).
What are the key properties of N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
N-[2-[(5-cyano-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 489.41 g/mol, XLogP of 1.57, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-cyano-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 170619205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).