(4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile

C22H13F4N5 — CID 53241655

IUPAC(4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCc1[nH]nc2ccc([C@@H]3C(C#N)=C(c4ccc(F)cc4)NC(C(F)(F)F)=C3C#N)cc12
InChIInChI=1S/C22H13F4N5/c1-11-15-8-13(4-7-18(15)31-30-11)19-16(9-27)20(12-2-5-14(23)6-3-12)29-21(17(19)10-28)22(24,25)26/h2-8,19,29H,1H3,(H,30,31)/t19-/m1/s1
InChIKeyDLHMEIQQEABRDG-LJQANCHMSA-N
MW423.37 g/mol
LogP4.97
Rot. Bonds2

About (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile

(4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 53241655) has the molecular formula C22H13F4N5 and a molecular weight of 423.37 g/mol. Its IUPAC name is (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID53241655
Molecular FormulaC22H13F4N5
Molecular Weight423.37 g/mol
Exact Mass423.11
IUPAC Name(4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCc1[nH]nc2ccc([C@@H]3C(C#N)=C(c4ccc(F)cc4)NC(C(F)(F)F)=C3C#N)cc12
InChIInChI=1S/C22H13F4N5/c1-11-15-8-13(4-7-18(15)31-30-11)19-16(9-27)20(12-2-5-14(23)6-3-12)29-21(17(19)10-28)22(24,25)26/h2-8,19,29H,1H3,(H,30,31)/t19-/m1/s1
InChIKeyDLHMEIQQEABRDG-LJQANCHMSA-N
XLogP4.97
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 53241434
6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
CID 123755619
4-(3-methyl-2H-indazol-5-yl)-2-(4,4,4-trifluorobutyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 51347602
2-(4-methoxyphenyl)-6-methyl-4-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 67237165
4-(3-methyl-2H-indazol-5-yl)-5-oxo-2-[4-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carbonitrile
CID 66725367
1,2-dimethyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3,5-dicarbonitrile
CID 67085038
(4S)-5-(iminomethylidene)-2-methyl-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-4H-pyridine-3-carbonitrile
CID 169488387
2-(difluoromethyl)-6-(4-methoxyphenyl)-4-(3-methyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile
CID 123362066
2-methyl-4-(3-methyl-2H-indazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carbonitrile
CID 167805077
potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide
CID 162127690
4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 73331907
2,6-dimethyl-4-(3-phenyl-1H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 141206258

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (CID 53241655) is (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is Cc1[nH]nc2ccc([C@@H]3C(C#N)=C(c4ccc(F)cc4)NC(C(F)(F)F)=C3C#N)cc12.
What is the InChIKey of (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is DLHMEIQQEABRDG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H13F4N5/c1-11-15-8-13(4-7-18(15)31-30-11)19-16(9-27)20(12-2-5-14(23)6-3-12)29-21(17(19)10-28)22(24,25)26/h2-8,19,29H,1H3,(H,30,31)/t19-/m1/s1.
What are the key properties of (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
(4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 423.37 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-fluorophenyl)-4-(3-methyl-2H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 53241655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).