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

C27H18FN5O2 — CID 1402881

IUPAC(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C27H18FN5O2/c28-18-12-10-16(11-13-18)15-33-21-9-5-4-8-19(21)27(26(33)34)20(14-29)24(30)35-25-22(27)23(31-32-25)17-6-2-1-3-7-17/h1-13H,15,30H2,(H,31,32)/t27-/m0/s1
InChIKeyRDAPLYZAXSKUPK-MHZLTWQESA-N
MW463.47 g/mol
LogP4.13
Rot. Bonds3

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

(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 1402881) has the molecular formula C27H18FN5O2 and a molecular weight of 463.47 g/mol. Its IUPAC name is (4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID1402881
Molecular FormulaC27H18FN5O2
Molecular Weight463.47 g/mol
Exact Mass463.14
IUPAC Name(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C27H18FN5O2/c28-18-12-10-16(11-13-18)15-33-21-9-5-4-8-19(21)27(26(33)34)20(14-29)24(30)35-25-22(27)23(31-32-25)17-6-2-1-3-7-17/h1-13H,15,30H2,(H,31,32)/t27-/m0/s1
InChIKeyRDAPLYZAXSKUPK-MHZLTWQESA-N
XLogP4.13
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
CID 1044786
6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3480129
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
6-amino-1'-methyl-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3992081
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
CID 95862714
6-amino-1'-[(4-methylphenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3926707
(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1392360
(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 40732117
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
6-amino-1'-[(3,4-dichlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3918089
methyl 2-[6-amino-5-cyano-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetate
CID 3649430

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of (4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 1402881) is (4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12.
What is the InChIKey of (4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is RDAPLYZAXSKUPK-MHZLTWQESA-N. The full InChI is InChI=1S/C27H18FN5O2/c28-18-12-10-16(11-13-18)15-33-21-9-5-4-8-19(21)27(26(33)34)20(14-29)24(30)35-25-22(27)23(31-32-25)17-6-2-1-3-7-17/h1-13H,15,30H2,(H,31,32)/t27-/m0/s1.
What are the key properties of (4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 463.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 1402881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).