(15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C20H16FN5OS — CID 118936817

IUPAC(15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Nc5ccnc(F)c5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H16FN5OS/c1-10-9-23-18-17-12-2-5-16(25-11-6-7-22-15(21)8-11)26-13(12)3-4-14(17)28-19(18)20(27)24-10/h2-8,10,23H,9H2,1H3,(H,24,27)(H,22,25,26)/t10-/m1/s1
InChIKeyYRLDBRWCJYDVKP-SNVBAGLBSA-N
MW393.45 g/mol
LogP4.27
Rot. Bonds2

About (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 118936817) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID118936817
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC Name(15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Nc5ccnc(F)c5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H16FN5OS/c1-10-9-23-18-17-12-2-5-16(25-11-6-7-22-15(21)8-11)26-13(12)3-4-14(17)28-19(18)20(27)24-10/h2-8,10,23H,9H2,1H3,(H,24,27)(H,22,25,26)/t10-/m1/s1
InChIKeyYRLDBRWCJYDVKP-SNVBAGLBSA-N
XLogP4.27
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 118936817) is (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(Nc5ccnc(F)c5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is YRLDBRWCJYDVKP-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H16FN5OS/c1-10-9-23-18-17-12-2-5-16(25-11-6-7-22-15(21)8-11)26-13(12)3-4-14(17)28-19(18)20(27)24-10/h2-8,10,23H,9H2,1H3,(H,24,27)(H,22,25,26)/t10-/m1/s1.
What are the key properties of (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 393.45 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[(2-fluoro-4-pyridinyl)amino]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 118936817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).