(2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C18H17ClF7N5O2 — CID 134249040

IUPAC(2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESC[C@H]1N[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)(F)F)C[C@H]1F.Cl
InChIInChI=1S/C18H16F7N5O2.ClH/c1-8-11(19)3-13(30-8)15(31)27-4-9-2-12(26-7-14(9)32-18(23,24)25)10-5-28-16(29-6-10)17(20,21)22;/h2,5-8,11,13,30H,3-4H2,1H3,(H,27,31);1H/t8-,11-,13-;/m1./s1
InChIKeyROSIHJIMGPVBFF-ACCCXHPSSA-N
MW503.81 g/mol
LogP3.58
Rot. Bonds5

About (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

(2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 134249040) has the molecular formula C18H17ClF7N5O2 and a molecular weight of 503.81 g/mol. Its IUPAC name is (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID134249040
Molecular FormulaC18H17ClF7N5O2
Molecular Weight503.81 g/mol
Exact Mass503.10
IUPAC Name(2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESC[C@H]1N[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)(F)F)C[C@H]1F.Cl
InChIInChI=1S/C18H16F7N5O2.ClH/c1-8-11(19)3-13(30-8)15(31)27-4-9-2-12(26-7-14(9)32-18(23,24)25)10-5-28-16(29-6-10)17(20,21)22;/h2,5-8,11,13,30H,3-4H2,1H3,(H,27,31);1H/t8-,11-,13-;/m1./s1
InChIKeyROSIHJIMGPVBFF-ACCCXHPSSA-N
XLogP3.58
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.81
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 134249040) is (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is C[C@H]1N[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)(F)F)C[C@H]1F.Cl.
What is the InChIKey of (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is ROSIHJIMGPVBFF-ACCCXHPSSA-N. The full InChI is InChI=1S/C18H16F7N5O2.ClH/c1-8-11(19)3-13(30-8)15(31)27-4-9-2-12(26-7-14(9)32-18(23,24)25)10-5-28-16(29-6-10)17(20,21)22;/h2,5-8,11,13,30H,3-4H2,1H3,(H,27,31);1H/t8-,11-,13-;/m1./s1.
What are the key properties of (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 503.81 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 134249040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).