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

C17H16Cl2F4N4O — CID 118008033

IUPAC(2S,4R)-N-[[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)[C@@H]1C[C@@H](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/t11-,13+;/m1./s1
InChIKeyAIUREAIBHWJWOJ-YLAFAASESA-N
MW439.24 g/mol
LogP3.55
Rot. Bonds4

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

(2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118008033) has the molecular formula C17H16Cl2F4N4O and a molecular weight of 439.24 g/mol. Its IUPAC name is (2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID118008033
Molecular FormulaC17H16Cl2F4N4O
Molecular Weight439.24 g/mol
Exact Mass438.06
IUPAC Name(2S,4R)-N-[[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)[C@@H]1C[C@@H](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/t11-,13+;/m1./s1
InChIKeyAIUREAIBHWJWOJ-YLAFAASESA-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

(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 122439627
(2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122439672
(2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118008072
tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019869
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one
CID 157130932
(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122439705
(2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 118008157
tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019875
(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide
CID 146374918
(2S,4R)-N-[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-4-fluoro-N-methylpyrrolidine-2-carboxamide
CID 118008482
tert-butyl (2S,4R)-4-fluoro-2-[3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
CID 157130931
(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 154800968

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 118008033) is (2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-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)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is AIUREAIBHWJWOJ-YLAFAASESA-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/t11-,13+;/m1./s1.
What are the key properties of (2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-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 (2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118008033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).