(4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C19H13F3N4O2 — CID 1096217

IUPAC(4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)C(C#N)=C(N)O2
InChIInChI=1S/C19H13F3N4O2/c1-9-15-16(12(8-23)17(24)28-18(15)26-25-9)14-6-5-13(27-14)10-3-2-4-11(7-10)19(20,21)22/h2-7,16H,24H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyPMXAQWDHBFMYGP-MRXNPFEDSA-N
MW386.33 g/mol
LogP4.22
Rot. Bonds2

About (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1096217) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1096217
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Name(4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)C(C#N)=C(N)O2
InChIInChI=1S/C19H13F3N4O2/c1-9-15-16(12(8-23)17(24)28-18(15)26-25-9)14-6-5-13(27-14)10-3-2-4-11(7-10)19(20,21)22/h2-7,16H,24H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyPMXAQWDHBFMYGP-MRXNPFEDSA-N
XLogP4.22
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1096217) is (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PMXAQWDHBFMYGP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c1-9-15-16(12(8-23)17(24)28-18(15)26-25-9)14-6-5-13(27-14)10-3-2-4-11(7-10)19(20,21)22/h2-7,16H,24H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 386.33 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1096217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).