(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H17FN6OS — CID 1215652

IUPAC(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2[nH]nc3c2[C@@H](c2ccc(F)cc2)C(C#N)=C(N)O3)n1
InChIInChI=1S/C22H17FN6OS/c1-11-7-12(2)27-22(15(11)8-24)31-10-17-19-18(13-3-5-14(23)6-4-13)16(9-25)20(26)30-21(19)29-28-17/h3-7,18H,10,26H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyUBWIKRFDXMHHCG-SFHVURJKSA-N
MW432.48 g/mol
LogP3.94
Rot. Bonds4

About (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1215652) has the molecular formula C22H17FN6OS and a molecular weight of 432.48 g/mol. Its IUPAC name is (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1215652
Molecular FormulaC22H17FN6OS
Molecular Weight432.48 g/mol
Exact Mass432.12
IUPAC Name(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2[nH]nc3c2[C@@H](c2ccc(F)cc2)C(C#N)=C(N)O3)n1
InChIInChI=1S/C22H17FN6OS/c1-11-7-12(2)27-22(15(11)8-24)31-10-17-19-18(13-3-5-14(23)6-4-13)16(9-25)20(26)30-21(19)29-28-17/h3-7,18H,10,26H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyUBWIKRFDXMHHCG-SFHVURJKSA-N
XLogP3.94
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 657972
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166
(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086257
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
(4R)-6-amino-4-(3-bromophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1003343
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
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-3-ethyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672938
(4S)-6-amino-3-(methoxymethyl)-4-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743737
(4R)-6-amino-4-(4-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 698789
(4R)-6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1314457
(4S)-6-amino-3-[(4-methylphenyl)sulfanylmethyl]-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1417980

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (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) is (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1cc(C)c(C#N)c(SCc2[nH]nc3c2[C@@H](c2ccc(F)cc2)C(C#N)=C(N)O3)n1.
What is the InChIKey of (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is UBWIKRFDXMHHCG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17FN6OS/c1-11-7-12(2)27-22(15(11)8-24)31-10-17-19-18(13-3-5-14(23)6-4-13)16(9-25)20(26)30-21(19)29-28-17/h3-7,18H,10,26H2,1-2H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 432.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1215652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).