N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide

C28H23F3N4O2 — CID 123214881

IUPACN-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide
SMILES[C-]#[N+]c1ccc(N(CC2CCOCC2)C(=O)c2ccn3ncc(-c4ccc(C(F)(F)F)cc4)c3c2)cc1
InChIInChI=1S/C28H23F3N4O2/c1-32-23-6-8-24(9-7-23)34(18-19-11-14-37-15-12-19)27(36)21-10-13-35-26(16-21)25(17-33-35)20-2-4-22(5-3-20)28(29,30)31/h2-10,13,16-17,19H,11-12,14-15,18H2
InChIKeyMXCHOZKDYQRVIV-UHFFFAOYSA-N
MW504.51 g/mol
LogP6.64
Rot. Bonds5

About N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide

N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide (PubChem CID 123214881) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide
PubChem CID123214881
Molecular FormulaC28H23F3N4O2
Molecular Weight504.51 g/mol
Exact Mass504.18
IUPAC NameN-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide
SMILES[C-]#[N+]c1ccc(N(CC2CCOCC2)C(=O)c2ccn3ncc(-c4ccc(C(F)(F)F)cc4)c3c2)cc1
InChIInChI=1S/C28H23F3N4O2/c1-32-23-6-8-24(9-7-23)34(18-19-11-14-37-15-12-19)27(36)21-10-13-35-26(16-21)25(17-33-35)20-2-4-22(5-3-20)28(29,30)31/h2-10,13,16-17,19H,11-12,14-15,18H2
InChIKeyMXCHOZKDYQRVIV-UHFFFAOYSA-N
XLogP6.64
TPSA51.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-ethyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridine-5-carboxamide;N,5-dimethylpyridine-2-carboxamide;N-ethyl-3-[4-(methylcarbamoyl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 159889596
3-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 166287912
N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline
CID 123297366
N-ethyl-N-(oxan-4-yl)-3-pyrazolo[1,5-a]pyridin-3-ylbenzamide
CID 122569865
1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 91905230
N-[[(3R)-oxolan-3-yl]methyl]-N-phenyl-3-pyrrol-1-ylbenzamide
CID 95573796
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 11671453
N-(4-isocyanophenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 123830337
5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoic acid;oxolan-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
CID 164962291
4-[6-(oxan-4-yl)pyrazolo[1,5-a]pyridin-3-yl]benzoic acid
CID 168925253
ethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
CID 163255398
morpholin-4-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-yl]methanone
CID 70983578

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide?
The IUPAC name of N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide (CID 123214881) is N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide.
What is the SMILES notation for N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide?
The canonical SMILES for N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide is [C-]#[N+]c1ccc(N(CC2CCOCC2)C(=O)c2ccn3ncc(-c4ccc(C(F)(F)F)cc4)c3c2)cc1.
What is the InChIKey of N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide?
The InChIKey is MXCHOZKDYQRVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c1-32-23-6-8-24(9-7-23)34(18-19-11-14-37-15-12-19)27(36)21-10-13-35-26(16-21)25(17-33-35)20-2-4-22(5-3-20)28(29,30)31/h2-10,13,16-17,19H,11-12,14-15,18H2.
What are the key properties of N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide?
N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide is sourced from PubChem (CID 123214881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).