N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C17H14ClF3N4OS — CID 59250998

IUPACN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)SCC1(F)F
InChIInChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
InChIKeyFHIOVECNBCMMAE-MRXNPFEDSA-N
MW414.84 g/mol
LogP4.04
Rot. Bonds3

About N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 59250998) has the molecular formula C17H14ClF3N4OS and a molecular weight of 414.84 g/mol. Its IUPAC name is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID59250998
Molecular FormulaC17H14ClF3N4OS
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC NameN-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)SCC1(F)F
InChIInChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
InChIKeyFHIOVECNBCMMAE-MRXNPFEDSA-N
XLogP4.04
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 59250998) is N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)SCC1(F)F.
What is the InChIKey of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is FHIOVECNBCMMAE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1.
What are the key properties of N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 414.84 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 59250998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).