2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide

C22H22F3N5O2 — CID 110251475

IUPAC2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)N1CCC(c2cc(C(N)=O)c3ccccc3n2)C1
InChIInChI=1S/C22H22F3N5O2/c1-13-10-19(22(23,24)25)28-30(13)9-7-20(31)29-8-6-14(12-29)18-11-16(21(26)32)15-4-2-3-5-17(15)27-18/h2-5,10-11,14H,6-9,12H2,1H3,(H2,26,32)
InChIKeyLWGCBYMIZAAFHP-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.26
Rot. Bonds5

About 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide

2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide (PubChem CID 110251475) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide
PubChem CID110251475
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)N1CCC(c2cc(C(N)=O)c3ccccc3n2)C1
InChIInChI=1S/C22H22F3N5O2/c1-13-10-19(22(23,24)25)28-30(13)9-7-20(31)29-8-6-14(12-29)18-11-16(21(26)32)15-4-2-3-5-17(15)27-18/h2-5,10-11,14H,6-9,12H2,1H3,(H2,26,32)
InChIKeyLWGCBYMIZAAFHP-UHFFFAOYSA-N
XLogP3.26
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636924
2-[(3R)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636929
1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 92636312
N,N-dimethyl-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636928
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 110251578
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
CID 110251577
2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide
CID 92638645
1-[3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-propan-2-yloxyethanone
CID 110251561
2-[1-(5-chloro-1-methylindole-2-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 110251401
2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 92636960
2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
CID 92638550
1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane
CID 87569282

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
The IUPAC name of 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide (CID 110251475) is 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide is Cc1cc(C(F)(F)F)nn1CCC(=O)N1CCC(c2cc(C(N)=O)c3ccccc3n2)C1.
What is the InChIKey of 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
The InChIKey is LWGCBYMIZAAFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-13-10-19(22(23,24)25)28-30(13)9-7-20(31)29-8-6-14(12-29)18-11-16(21(26)32)15-4-2-3-5-17(15)27-18/h2-5,10-11,14H,6-9,12H2,1H3,(H2,26,32).
What are the key properties of 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide?
2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 110251475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).