N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide

C14H13ClF3N3O — CID 124733283

IUPACN-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H13ClF3N3O/c1-2-3-12(22)20-10-4-5-21(8-10)13-11(15)6-9(7-19-13)14(16,17)18/h6-7,10H,4-5,8H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyKRXSXTZKJATXRC-JTQLQIEISA-N
MW331.73 g/mol
LogP2.47
Rot. Bonds2

About N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide

N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide (PubChem CID 124733283) has the molecular formula C14H13ClF3N3O and a molecular weight of 331.73 g/mol. Its IUPAC name is N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide
PubChem CID124733283
Molecular FormulaC14H13ClF3N3O
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC NameN-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H13ClF3N3O/c1-2-3-12(22)20-10-4-5-21(8-10)13-11(15)6-9(7-19-13)14(16,17)18/h6-7,10H,4-5,8H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyKRXSXTZKJATXRC-JTQLQIEISA-N
XLogP2.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 154865404
3-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 110208547
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119897223
2-acetamido-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-6-methylpyridine-4-carboxamide
CID 175146024
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyrazine-2-carboxamide
CID 175649491
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68801517
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(1R,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272845
(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;hydrochloride
CID 71643949
N-tert-butyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 166600949
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyridazin-3-amine
CID 133419854

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide?
The IUPAC name of N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide (CID 124733283) is N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide.
What is the SMILES notation for N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide?
The canonical SMILES for N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide is CC#CC(=O)N[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide?
The InChIKey is KRXSXTZKJATXRC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13ClF3N3O/c1-2-3-12(22)20-10-4-5-21(8-10)13-11(15)6-9(7-19-13)14(16,17)18/h6-7,10H,4-5,8H2,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide?
N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide has a molecular weight of 331.73 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]but-2-ynamide is sourced from PubChem (CID 124733283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).