(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile

C22H14FN5O4 — CID 95862714

IUPAC(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C22H14FN5O4/c23-12-7-5-11(6-8-12)10-28-15-4-2-1-3-13(15)22(20(28)30)14(9-24)17(25)32-19-16(22)18(29)26-21(31)27-19/h1-8H,10,25H2,(H2,26,27,29,31)/t22-/m0/s1
InChIKeyUDZJSOGCEGOWNH-QFIPXVFZSA-N
MW431.38 g/mol
LogP1.12
Rot. Bonds2

About (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile

(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile (PubChem CID 95862714) has the molecular formula C22H14FN5O4 and a molecular weight of 431.38 g/mol. Its IUPAC name is (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
PubChem CID95862714
Molecular FormulaC22H14FN5O4
Molecular Weight431.38 g/mol
Exact Mass431.10
IUPAC Name(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
SMILESN#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C22H14FN5O4/c23-12-7-5-11(6-8-12)10-28-15-4-2-1-3-13(15)22(20(28)30)14(9-24)17(25)32-19-16(22)18(29)26-21(31)27-19/h1-8H,10,25H2,(H2,26,27,29,31)/t22-/m0/s1
InChIKeyUDZJSOGCEGOWNH-QFIPXVFZSA-N
XLogP1.12
TPSA145.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299133
2-amino-7-methyl-1'-[(4-methylphenyl)methyl]-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886476
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
6-amino-1'-[(4-methylphenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3926707
6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3480129
(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1392360
7'-amino-7-chloro-2,2',4'-trioxospiro[1H-indole-3,5'-1H-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
CID 172994895
(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 40732117
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

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?
The IUPAC name of (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile (CID 95862714) is (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile is N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12.
What is the InChIKey of (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?
The InChIKey is UDZJSOGCEGOWNH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H14FN5O4/c23-12-7-5-11(6-8-12)10-28-15-4-2-1-3-13(15)22(20(28)30)14(9-24)17(25)32-19-16(22)18(29)26-21(31)27-19/h1-8H,10,25H2,(H2,26,27,29,31)/t22-/m0/s1.
What are the key properties of (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?
(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile has a molecular weight of 431.38 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile is sourced from PubChem (CID 95862714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).