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

C23H19ClF7N5O — CID 122439627

IUPAC(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C23H18F7N5O.ClH/c24-15-7-18(31-11-15)21(36)34-8-12-5-16(13-1-3-19(32-9-13)22(25,26)27)35-17(6-12)14-2-4-20(33-10-14)23(28,29)30;/h1-6,9-10,15,18,31H,7-8,11H2,(H,34,36);1H/t15-,18+;/m1./s1
InChIKeyUEBMZWKRUGWLIL-CFILVAQYSA-N
MW549.88 g/mol
LogP4.98
Rot. Bonds5

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

(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 122439627) has the molecular formula C23H19ClF7N5O and a molecular weight of 549.88 g/mol. Its IUPAC name is (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID122439627
Molecular FormulaC23H19ClF7N5O
Molecular Weight549.88 g/mol
Exact Mass549.12
IUPAC Name(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C23H18F7N5O.ClH/c24-15-7-18(31-11-15)21(36)34-8-12-5-16(13-1-3-19(32-9-13)22(25,26)27)35-17(6-12)14-2-4-20(33-10-14)23(28,29)30;/h1-6,9-10,15,18,31H,7-8,11H2,(H,34,36);1H/t15-,18+;/m1./s1
InChIKeyUEBMZWKRUGWLIL-CFILVAQYSA-N
XLogP4.98
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.88
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 118008033
(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
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
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
(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-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019869
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
(4R)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122534081
4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123228432

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 122439627) is (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is UEBMZWKRUGWLIL-CFILVAQYSA-N. The full InChI is InChI=1S/C23H18F7N5O.ClH/c24-15-7-18(31-11-15)21(36)34-8-12-5-16(13-1-3-19(32-9-13)22(25,26)27)35-17(6-12)14-2-4-20(33-10-14)23(28,29)30;/h1-6,9-10,15,18,31H,7-8,11H2,(H,34,36);1H/t15-,18+;/m1./s1.
What are the key properties of (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 549.88 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 122439627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).