2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid

C22H14FN5O4 — CID 1044786

IUPAC2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2[C@@]12C(=O)N(CC(=O)O)c1ccccc12
InChIInChI=1S/C22H14FN5O4/c23-12-7-5-11(6-8-12)18-17-20(27-26-18)32-19(25)14(9-24)22(17)13-3-1-2-4-15(13)28(21(22)31)10-16(29)30/h1-8H,10,25H2,(H,26,27)(H,29,30)/t22-/m0/s1
InChIKeyZTDPCEGAUAJAAT-QFIPXVFZSA-N
MW431.38 g/mol
LogP2.02
Rot. Bonds3

About 2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid

2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid (PubChem CID 1044786) has the molecular formula C22H14FN5O4 and a molecular weight of 431.38 g/mol. Its IUPAC name is 2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
PubChem CID1044786
Molecular FormulaC22H14FN5O4
Molecular Weight431.38 g/mol
Exact Mass431.10
IUPAC Name2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2[C@@]12C(=O)N(CC(=O)O)c1ccccc12
InChIInChI=1S/C22H14FN5O4/c23-12-7-5-11(6-8-12)18-17-20(27-26-18)32-19(25)14(9-24)22(17)13-3-1-2-4-15(13)28(21(22)31)10-16(29)30/h1-8H,10,25H2,(H,26,27)(H,29,30)/t22-/m0/s1
InChIKeyZTDPCEGAUAJAAT-QFIPXVFZSA-N
XLogP2.02
TPSA145.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.02
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
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
2-(6-amino-5-cyano-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetamide
CID 3764269
6-amino-1'-methyl-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3992081
6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3480129
methyl 2-(6-amino-5-cyano-2'-oxo-3-thiophen-2-ylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl)acetate
CID 3235943
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
(4S)-6-amino-1'-ethyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 942983
(3S)-6'-amino-2-oxo-3'-phenylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1036077
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592
(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 845682
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 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) is 2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid is N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2[C@@]12C(=O)N(CC(=O)O)c1ccccc12.
What is the InChIKey of 2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is ZTDPCEGAUAJAAT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H14FN5O4/c23-12-7-5-11(6-8-12)18-17-20(27-26-18)32-19(25)14(9-24)22(17)13-3-1-2-4-15(13)28(21(22)31)10-16(29)30/h1-8H,10,25H2,(H,26,27)(H,29,30)/t22-/m0/s1.
What are the key properties of 2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 431.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 1044786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).