(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H16F2N4OS — CID 1086257

IUPAC(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2[C@H](c2ccc(F)c(F)c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H16F2N4OS/c1-11-2-5-13(6-3-11)29-10-17-19-18(12-4-7-15(22)16(23)8-12)14(9-24)20(25)28-21(19)27-26-17/h2-8,18H,10,25H2,1H3,(H,26,27)/t18-/m1/s1
InChIKeyGEFHWDUHAAYUCJ-GOSISDBHSA-N
MW410.45 g/mol
LogP4.51
Rot. Bonds4

About (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1086257) has the molecular formula C21H16F2N4OS and a molecular weight of 410.45 g/mol. Its IUPAC name is (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1086257
Molecular FormulaC21H16F2N4OS
Molecular Weight410.45 g/mol
Exact Mass410.10
IUPAC Name(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(SCc2[nH]nc3c2[C@H](c2ccc(F)c(F)c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C21H16F2N4OS/c1-11-2-5-13(6-3-11)29-10-17-19-18(12-4-7-15(22)16(23)8-12)14(9-24)20(25)28-21(19)27-26-17/h2-8,18H,10,25H2,1H3,(H,26,27)/t18-/m1/s1
InChIKeyGEFHWDUHAAYUCJ-GOSISDBHSA-N
XLogP4.51
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1003343
methyl 4-[(4R)-6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 1419419
(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1301995
(4S)-6-amino-3-[(4-methylphenyl)sulfanylmethyl]-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1417980
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1005009
2-[4-[6-amino-5-cyano-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 3154838
(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1215652
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 657972
(4R)-6-amino-3-ethyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672938
6-amino-4-[4-[6-amino-5-cyano-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3402751

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1086257) is (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc(SCc2[nH]nc3c2[C@H](c2ccc(F)c(F)c2)C(C#N)=C(N)O3)cc1.
What is the InChIKey of (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is GEFHWDUHAAYUCJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H16F2N4OS/c1-11-2-5-13(6-3-11)29-10-17-19-18(12-4-7-15(22)16(23)8-12)14(9-24)20(25)28-21(19)27-26-17/h2-8,18H,10,25H2,1H3,(H,26,27)/t18-/m1/s1.
What are the key properties of (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 410.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1086257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).