(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C24H20FN5O2 — CID 1392360

IUPAC(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCCc1[nH]nc2c1[C@@]1(C(=O)N(Cc3cccc(F)c3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H20FN5O2/c1-2-6-18-20-22(29-28-18)32-21(27)17(12-26)24(20)16-9-3-4-10-19(16)30(23(24)31)13-14-7-5-8-15(25)11-14/h3-5,7-11H,2,6,13,27H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyJXZYEEISYJAYGL-DEOSSOPVSA-N
MW429.46 g/mol
LogP3.42
Rot. Bonds4

About (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 1392360) has the molecular formula C24H20FN5O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID1392360
Molecular FormulaC24H20FN5O2
Molecular Weight429.46 g/mol
Exact Mass429.16
IUPAC Name(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCCc1[nH]nc2c1[C@@]1(C(=O)N(Cc3cccc(F)c3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H20FN5O2/c1-2-6-18-20-22(29-28-18)32-21(27)17(12-26)24(20)16-9-3-4-10-19(16)30(23(24)31)13-14-7-5-8-15(25)11-14/h3-5,7-11H,2,6,13,27H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyJXZYEEISYJAYGL-DEOSSOPVSA-N
XLogP3.42
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
6-amino-1'-[(3,4-dichlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3918089
6-amino-1'-[(4-methylphenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3926707
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
(4S)-6-amino-2'-oxo-1'-propan-2-yl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1395708
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881
(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 40732117
methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 1397024
(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 845682
methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate
CID 1397928

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 1392360) is (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is CCCc1[nH]nc2c1[C@@]1(C(=O)N(Cc3cccc(F)c3)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is JXZYEEISYJAYGL-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20FN5O2/c1-2-6-18-20-22(29-28-18)32-21(27)17(12-26)24(20)16-9-3-4-10-19(16)30(23(24)31)13-14-7-5-8-15(25)11-14/h3-5,7-11H,2,6,13,27H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 429.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 1392360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).