N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide

C21H22F3N5O4S — CID 88594215

IUPACN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide
SMILESCN1C(N)=N[C@](C)(c2c(F)c(F)cc(NC(=O)c3ccc(OCC4CC4)cn3)c2F)CS1(=O)=O
InChIInChI=1S/C21H22F3N5O4S/c1-21(10-34(31,32)29(2)20(25)28-21)16-17(23)13(22)7-15(18(16)24)27-19(30)14-6-5-12(8-26-14)33-9-11-3-4-11/h5-8,11H,3-4,9-10H2,1-2H3,(H2,25,28)(H,27,30)/t21-/m0/s1
InChIKeyNGAJLRMAVVRPJR-NRFANRHFSA-N
MW497.50 g/mol
LogP2.35
Rot. Bonds6

About N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide (PubChem CID 88594215) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide
PubChem CID88594215
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide
SMILESCN1C(N)=N[C@](C)(c2c(F)c(F)cc(NC(=O)c3ccc(OCC4CC4)cn3)c2F)CS1(=O)=O
InChIInChI=1S/C21H22F3N5O4S/c1-21(10-34(31,32)29(2)20(25)28-21)16-17(23)13(22)7-15(18(16)24)27-19(30)14-6-5-12(8-26-14)33-9-11-3-4-11/h5-8,11H,3-4,9-10H2,1-2H3,(H2,25,28)(H,27,30)/t21-/m0/s1
InChIKeyNGAJLRMAVVRPJR-NRFANRHFSA-N
XLogP2.35
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide (CID 88594215) is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide is CN1C(N)=N[C@](C)(c2c(F)c(F)cc(NC(=O)c3ccc(OCC4CC4)cn3)c2F)CS1(=O)=O.
What is the InChIKey of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide?
The InChIKey is NGAJLRMAVVRPJR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-21(10-34(31,32)29(2)20(25)28-21)16-17(23)13(22)7-15(18(16)24)27-19(30)14-6-5-12(8-26-14)33-9-11-3-4-11/h5-8,11H,3-4,9-10H2,1-2H3,(H2,25,28)(H,27,30)/t21-/m0/s1.
What are the key properties of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide?
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide has a molecular weight of 497.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 88594215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).