(2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one

C26H23ClF2N4O3 — CID 162589198

IUPAC(2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(C[C@@](C)(Cc3cccc(OC(F)F)c3)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C26H23ClF2N4O3/c1-25(11-15-4-3-5-19(8-15)35-23(28)29)14-26(22(34)33(2)24(30)32-26)20-10-16(6-7-21(20)36-25)17-9-18(27)13-31-12-17/h3-10,12-13,23H,11,14H2,1-2H3,(H2,30,32)/t25-,26-/m1/s1
InChIKeyIEBTWPVLQDFFDZ-CLJLJLNGSA-N
MW512.94 g/mol
LogP4.77
Rot. Bonds5

About (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one

(2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one (PubChem CID 162589198) has the molecular formula C26H23ClF2N4O3 and a molecular weight of 512.94 g/mol. Its IUPAC name is (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
PubChem CID162589198
Molecular FormulaC26H23ClF2N4O3
Molecular Weight512.94 g/mol
Exact Mass512.14
IUPAC Name(2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(C[C@@](C)(Cc3cccc(OC(F)F)c3)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C26H23ClF2N4O3/c1-25(11-15-4-3-5-19(8-15)35-23(28)29)14-26(22(34)33(2)24(30)32-26)20-10-16(6-7-21(20)36-25)17-9-18(27)13-31-12-17/h3-10,12-13,23H,11,14H2,1-2H3,(H2,30,32)/t25-,26-/m1/s1
InChIKeyIEBTWPVLQDFFDZ-CLJLJLNGSA-N
XLogP4.77
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one?
The IUPAC name of (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one (CID 162589198) is (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one?
The canonical SMILES for (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one is CN1C(=O)[C@]2(C[C@@](C)(Cc3cccc(OC(F)F)c3)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N.
What is the InChIKey of (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one?
The InChIKey is IEBTWPVLQDFFDZ-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H23ClF2N4O3/c1-25(11-15-4-3-5-19(8-15)35-23(28)29)14-26(22(34)33(2)24(30)32-26)20-10-16(6-7-21(20)36-25)17-9-18(27)13-31-12-17/h3-10,12-13,23H,11,14H2,1-2H3,(H2,30,32)/t25-,26-/m1/s1.
What are the key properties of (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one?
(2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one has a molecular weight of 512.94 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2'-amino-6-(5-chloro-3-pyridinyl)-2-[[3-(difluoromethoxy)phenyl]methyl]-2,3'-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 162589198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).