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

C22H18F3N5O3 — CID 170619198

IUPACN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESN#Cc1ccc(Cn2ccc(NC(=O)C(O)(O)c3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)20(8-9-20)15-2-4-16(5-3-15)21(32,33)19(31)28-18-7-10-30(29-18)13-17-6-1-14(11-26)12-27-17/h1-7,10,12,32-33H,8-9,13H2,(H,28,29,31)
InChIKeyDFBPLOKYBXKHTD-UHFFFAOYSA-N
MW457.41 g/mol
LogP2.57
Rot. Bonds6

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

N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (PubChem CID 170619198) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
PubChem CID170619198
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC NameN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
SMILESN#Cc1ccc(Cn2ccc(NC(=O)C(O)(O)c3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)20(8-9-20)15-2-4-16(5-3-15)21(32,33)19(31)28-18-7-10-30(29-18)13-17-6-1-14(11-26)12-27-17/h1-7,10,12,32-33H,8-9,13H2,(H,28,29,31)
InChIKeyDFBPLOKYBXKHTD-UHFFFAOYSA-N
XLogP2.57
TPSA124.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The IUPAC name of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (CID 170619198) is N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.
What is the SMILES notation for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The canonical SMILES for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is N#Cc1ccc(Cn2ccc(NC(=O)C(O)(O)c3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1.
What is the InChIKey of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The InChIKey is DFBPLOKYBXKHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c23-22(24,25)20(8-9-20)15-2-4-16(5-3-15)21(32,33)19(31)28-18-7-10-30(29-18)13-17-6-1-14(11-26)12-27-17/h1-7,10,12,32-33H,8-9,13H2,(H,28,29,31).
What are the key properties of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide has a molecular weight of 457.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2,2-dihydroxy-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 170619198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).