(4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile

C20H12F3N3O — CID 40527938

IUPAC(4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3cccnc23)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F3N3O/c21-20(22,23)13-6-3-11(4-7-13)16-14-8-5-12-2-1-9-26-17(12)18(14)27-19(25)15(16)10-24/h1-9,16H,25H2/t16-/m0/s1
InChIKeyQLSAPXUYOTZRES-INIZCTEOSA-N
MW367.33 g/mol
LogP4.47
Rot. Bonds1

About (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile

(4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile (PubChem CID 40527938) has the molecular formula C20H12F3N3O and a molecular weight of 367.33 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile
PubChem CID40527938
Molecular FormulaC20H12F3N3O
Molecular Weight367.33 g/mol
Exact Mass367.09
IUPAC Name(4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3cccnc23)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H12F3N3O/c21-20(22,23)13-6-3-11(4-7-13)16-14-8-5-12-2-1-9-26-17(12)18(14)27-19(25)15(16)10-24/h1-9,16H,25H2/t16-/m0/s1
InChIKeyQLSAPXUYOTZRES-INIZCTEOSA-N
XLogP4.47
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-chlorophenyl)-3-cyano-4H-pyrano[3,2-h]quinolin-2-yl]-N'-methylmethanimidamide
CID 71577674
2-amino-9-methyl-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 170836279
2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 71577672
2-amino-4-phenyl-4H-pyrano[2,3-f]quinoline-3-carbonitrile
CID 134110647
2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
CID 67684352
2-amino-4-(5-methyl-2-phenyl-1H-indol-3-yl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 135391943
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
CID 19101000
methyl 2-amino-4-(4-methoxyphenyl)-4H-pyrano[3,2-h]quinoline-3-carboxylate
CID 138961544
2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile
CID 684199
(4S)-6-amino-3-methyl-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 691815
2-amino-4-(2-chloro-6-fluorophenyl)-9-methyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 4535355

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile (CID 40527938) is (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3cccnc23)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
The InChIKey is QLSAPXUYOTZRES-INIZCTEOSA-N. The full InChI is InChI=1S/C20H12F3N3O/c21-20(22,23)13-6-3-11(4-7-13)16-14-8-5-12-2-1-9-26-17(12)18(14)27-19(25)15(16)10-24/h1-9,16H,25H2/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile?
(4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile has a molecular weight of 367.33 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-h]quinoline-3-carbonitrile is sourced from PubChem (CID 40527938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).