4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide

C21H17F4N5O3 — CID 177028287

IUPAC4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccnnc1)c1c(N2CCC(Oc3cc(F)cc(C(F)(F)F)c3)C2)cc[nH]c1=O
InChIInChI=1S/C21H17F4N5O3/c22-13-7-12(21(23,24)25)8-16(9-13)33-15-3-6-30(11-15)17-2-4-26-19(31)18(17)20(32)29-14-1-5-27-28-10-14/h1-2,4-5,7-10,15H,3,6,11H2,(H,26,31)(H,27,29,32)
InChIKeyYXXZUIGYRWNIRO-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.23
Rot. Bonds5

About 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide

4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide (PubChem CID 177028287) has the molecular formula C21H17F4N5O3 and a molecular weight of 463.39 g/mol. Its IUPAC name is 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
PubChem CID177028287
Molecular FormulaC21H17F4N5O3
Molecular Weight463.39 g/mol
Exact Mass463.13
IUPAC Name4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccnnc1)c1c(N2CCC(Oc3cc(F)cc(C(F)(F)F)c3)C2)cc[nH]c1=O
InChIInChI=1S/C21H17F4N5O3/c22-13-7-12(21(23,24)25)8-16(9-13)33-15-3-6-30(11-15)17-2-4-26-19(31)18(17)20(32)29-14-1-5-27-28-10-14/h1-2,4-5,7-10,15H,3,6,11H2,(H,26,31)(H,27,29,32)
InChIKeyYXXZUIGYRWNIRO-UHFFFAOYSA-N
XLogP3.23
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-((3R,4R)-3-ethoxy-4-(3-(trifluoromethyl)phenoxy)piperidin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480415
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87679783
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide
CID 87679784
N-[4-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridazin-4-ylazetidine-3-carboxamide
CID 89896397
N-[4-[(3R)-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridazin-4-ylazetidine-3-carboxamide
CID 89896727
1-pyridazin-4-yl-N-[4-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide
CID 89896763
1-pyridazin-4-yl-N-[4-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide
CID 89896802
1-pyridazin-4-yl-N-[4-[(3R)-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]oxyphenyl]azetidine-3-carboxamide
CID 89896828
N-[4-[(3R)-1-(2,2-difluoro-2-phenylacetyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridazin-4-ylazetidine-3-carboxamide
CID 89896980
N-[4-[(3R)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridazin-4-ylazetidine-3-carboxamide
CID 89896994
N-[4-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridazin-4-ylazetidine-3-carboxamide
CID 89897001
N-[4-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridazin-4-ylazetidine-3-carboxamide
CID 89897078

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide?
The IUPAC name of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide (CID 177028287) is 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide is O=C(Nc1ccnnc1)c1c(N2CCC(Oc3cc(F)cc(C(F)(F)F)c3)C2)cc[nH]c1=O.
What is the InChIKey of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide?
The InChIKey is YXXZUIGYRWNIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O3/c22-13-7-12(21(23,24)25)8-16(9-13)33-15-3-6-30(11-15)17-2-4-26-19(31)18(17)20(32)29-14-1-5-27-28-10-14/h1-2,4-5,7-10,15H,3,6,11H2,(H,26,31)(H,27,29,32).
What are the key properties of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide?
4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide has a molecular weight of 463.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide is sourced from PubChem (CID 177028287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).