22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane

C21H22FN9O3S — CID 144822667

IUPAC22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane
SMILESCC.CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C(=O)NS(=O)N2c2ccc(F)cc21
InChIInChI=1S/C19H16FN9O3S.C2H6/c1-9-11-5-10(20)3-4-14(11)29-28(19(30)26-33(29)31)8-13-16(15(6-21)27(2)25-13)12-7-23-17(22)18(24-12)32-9;1-2/h3-5,7,9H,8H2,1-2H3,(H2,22,23)(H,26,30);1-2H3
InChIKeyTXJLVEFQSZMQMT-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.48
Rot. Bonds

About 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane

22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane (PubChem CID 144822667) has the molecular formula C21H22FN9O3S and a molecular weight of 499.53 g/mol. Its IUPAC name is 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane.

Molecular Properties

Compound Name22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane
PubChem CID144822667
Molecular FormulaC21H22FN9O3S
Molecular Weight499.53 g/mol
Exact Mass499.16
IUPAC Name22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane
SMILESCC.CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C(=O)NS(=O)N2c2ccc(F)cc21
InChIInChI=1S/C19H16FN9O3S.C2H6/c1-9-11-5-10(20)3-4-14(11)29-28(19(30)26-33(29)31)8-13-16(15(6-21)27(2)25-13)12-7-23-17(22)18(24-12)32-9;1-2/h3-5,7,9H,8H2,1-2H3,(H2,22,23)(H,26,30);1-2H3
InChIKeyTXJLVEFQSZMQMT-UHFFFAOYSA-N
XLogP2.48
TPSA155.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane?
The IUPAC name of 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane (CID 144822667) is 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane.
What is the SMILES notation for 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane?
The canonical SMILES for 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane is CC.CC1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN2C(=O)NS(=O)N2c2ccc(F)cc21.
What is the InChIKey of 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane?
The InChIKey is TXJLVEFQSZMQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN9O3S.C2H6/c1-9-11-5-10(20)3-4-14(11)29-28(19(30)26-33(29)31)8-13-16(15(6-21)27(2)25-13)12-7-23-17(22)18(24-12)32-9;1-2/h3-5,7,9H,8H2,1-2H3,(H2,22,23)(H,26,30);1-2H3.
What are the key properties of 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane?
22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane has a molecular weight of 499.53 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-16-fluoro-4,19-dimethyl-9,11-dioxo-20-oxa-11λ4-thia-4,5,8,10,12,23,25-heptazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,13(18),14,16,21(25),22-octaene-3-carbonitrile;ethane is sourced from PubChem (CID 144822667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).