(15R)-5-[(2,6-difluoro-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

C20H15F2N5OS — CID 118936806

IUPAC(15R)-5-[(2,6-difluoro-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(Nc5cc(F)nc(F)c5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H15F2N5OS/c1-9-8-23-18-17-11-2-5-16(25-10-6-14(21)27-15(22)7-10)26-12(11)3-4-13(17)29-19(18)20(28)24-9/h2-7,9,23H,8H2,1H3,(H,24,28)(H,25,26,27)/t9-/m1/s1
InChIKeyDXTNKQUELUESFQ-SECBINFHSA-N
MW411.44 g/mol
LogP4.41
Rot. Bonds2

About (15R)-5-[(2,6-difluoro-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-[(2,6-difluoro-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 118936806) has the molecular formula C20H15F2N5OS and a molecular weight of 411.44 g/mol. Its IUPAC name is (15R)-5-[(2,6-difluoro-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-[(2,6-difluoro-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 CID118936806
Molecular FormulaC20H15F2N5OS
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name(15R)-5-[(2,6-difluoro-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(Nc5cc(F)nc(F)c5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H15F2N5OS/c1-9-8-23-18-17-11-2-5-16(25-10-6-14(21)27-15(22)7-10)26-12(11)3-4-13(17)29-19(18)20(28)24-9/h2-7,9,23H,8H2,1H3,(H,24,28)(H,25,26,27)/t9-/m1/s1
InChIKeyDXTNKQUELUESFQ-SECBINFHSA-N
XLogP4.41
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[(2,6-difluoro-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-[(2,6-difluoro-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 118936806) is (15R)-5-[(2,6-difluoro-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-[(2,6-difluoro-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-[(2,6-difluoro-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(Nc5cc(F)nc(F)c5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[(2,6-difluoro-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 DXTNKQUELUESFQ-SECBINFHSA-N. The full InChI is InChI=1S/C20H15F2N5OS/c1-9-8-23-18-17-11-2-5-16(25-10-6-14(21)27-15(22)7-10)26-12(11)3-4-13(17)29-19(18)20(28)24-9/h2-7,9,23H,8H2,1H3,(H,24,28)(H,25,26,27)/t9-/m1/s1.
What are the key properties of (15R)-5-[(2,6-difluoro-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-[(2,6-difluoro-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 411.44 g/mol, XLogP of 4.41, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[(2,6-difluoro-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 118936806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).