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

C22H19F4N5O2 — CID 177028395

IUPAC4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccnnc1)c1c(C2CCN(Cc3cc(F)cc(C(F)(F)F)c3)C2)cc[nH]c1=O
InChIInChI=1S/C22H19F4N5O2/c23-16-8-13(7-15(9-16)22(24,25)26)11-31-6-3-14(12-31)18-2-4-27-20(32)19(18)21(33)30-17-1-5-28-29-10-17/h1-2,4-5,7-10,14H,3,6,11-12H2,(H,27,32)(H,28,30,33)
InChIKeyBHCVZLBNCXMWFR-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.56
Rot. Bonds5

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

4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide (PubChem CID 177028395) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
PubChem CID177028395
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC Name4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccnnc1)c1c(C2CCN(Cc3cc(F)cc(C(F)(F)F)c3)C2)cc[nH]c1=O
InChIInChI=1S/C22H19F4N5O2/c23-16-8-13(7-15(9-16)22(24,25)26)11-31-6-3-14(12-31)18-2-4-27-20(32)19(18)21(33)30-17-1-5-28-29-10-17/h1-2,4-5,7-10,14H,3,6,11-12H2,(H,27,32)(H,28,30,33)
InChIKeyBHCVZLBNCXMWFR-UHFFFAOYSA-N
XLogP3.56
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
CID 177028287
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid
CID 115351310
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-3-yl]methanamine
CID 114960042
3-fluoro-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 171323447
[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanamine
CID 114393433
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-pyrazol-5-ylmethyl)piperidin-4-yl]urea
CID 126711674
(4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 133120249
N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364449
4-methyl-N-[3-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 145068677
(4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine
CID 144531875
N-[3-[(4-methyl-3-oxopiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 175812419
[3,5-bis(trifluoromethyl)phenyl]-[2-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 21077136

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide?
The IUPAC name of 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide (CID 177028395) is 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide is O=C(Nc1ccnnc1)c1c(C2CCN(Cc3cc(F)cc(C(F)(F)F)c3)C2)cc[nH]c1=O.
What is the InChIKey of 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide?
The InChIKey is BHCVZLBNCXMWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c23-16-8-13(7-15(9-16)22(24,25)26)11-31-6-3-14(12-31)18-2-4-27-20(32)19(18)21(33)30-17-1-5-28-29-10-17/h1-2,4-5,7-10,14H,3,6,11-12H2,(H,27,32)(H,28,30,33).
What are the key properties of 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide?
4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide is sourced from PubChem (CID 177028395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).