N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C17H16Cl2F4N4O — CID 140733562

IUPACN-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1)C1CC(F)CN1
InChIInChI=1S/C17H15ClF4N4O.ClH/c18-15-4-9(6-25-16(27)13-5-11(19)8-23-13)3-12(26-15)10-1-2-14(24-7-10)17(20,21)22;/h1-4,7,11,13,23H,5-6,8H2,(H,25,27);1H
InChIKeyAIUREAIBHWJWOJ-UHFFFAOYSA-N
MW439.24 g/mol
LogP3.55
Rot. Bonds4

About N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 140733562) has the molecular formula C17H16Cl2F4N4O and a molecular weight of 439.24 g/mol. Its IUPAC name is N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID140733562
Molecular FormulaC17H16Cl2F4N4O
Molecular Weight439.24 g/mol
Exact Mass438.06
IUPAC NameN-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1)C1CC(F)CN1
InChIInChI=1S/C17H15ClF4N4O.ClH/c18-15-4-9(6-25-16(27)13-5-11(19)8-23-13)3-12(26-15)10-1-2-14(24-7-10)17(20,21)22;/h1-4,7,11,13,23H,5-6,8H2,(H,25,27);1H
InChIKeyAIUREAIBHWJWOJ-UHFFFAOYSA-N
XLogP3.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(phenyl(pyridin-2-yl)methyl)-2-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11706443
(3R)-3-amino-1-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70684571
(3S)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 164097966
US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperidyl)-2-[6-(trifluoromethyl)-3-pyridyl]ethyl]-6-fluoro-benzamide
CID 73672582
US20230312528, Example 62B
CID 162520921
US20230312528, Example 62A
CID 166908048
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2-pyridinyl)ethyl]acetamide
CID 3294185
2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-pyridinyl)acetamide
CID 3802706
2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyl)ethyl]acetamide
CID 16190519
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-pyridinyl)ethyl]acetamide
CID 16192304
1-(4-chlorobenzyl)-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide
CID 24790137
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]pyrrolidine-2-carboxamide
CID 44368040

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 140733562) is N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCc1cc(Cl)nc(-c2ccc(C(F)(F)F)nc2)c1)C1CC(F)CN1.
What is the InChIKey of N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is AIUREAIBHWJWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N4O.ClH/c18-15-4-9(6-25-16(27)13-5-11(19)8-23-13)3-12(26-15)10-1-2-14(24-7-10)17(20,21)22;/h1-4,7,11,13,23H,5-6,8H2,(H,25,27);1H.
What are the key properties of N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 439.24 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 140733562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).