N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide

C18H19ClF3N5O3S — CID 86715808

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H19ClF3N5O3S/c1-17(2)15(23)25-18(3,8-31(17,29)30)10-6-9(4-5-12(10)20)24-14(28)13-11(19)7-27(26-13)16(21)22/h4-7,16H,8H2,1-3H3,(H2,23,25)(H,24,28)/t18-/m0/s1
InChIKeyBJYRWTYXIXEUJH-SFHVURJKSA-N
MW477.90 g/mol
LogP3.10
Rot. Bonds4

About N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 86715808) has the molecular formula C18H19ClF3N5O3S and a molecular weight of 477.90 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID86715808
Molecular FormulaC18H19ClF3N5O3S
Molecular Weight477.90 g/mol
Exact Mass477.08
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H19ClF3N5O3S/c1-17(2)15(23)25-18(3,8-31(17,29)30)10-6-9(4-5-12(10)20)24-14(28)13-11(19)7-27(26-13)16(21)22/h4-7,16H,8H2,1-3H3,(H2,23,25)(H,24,28)/t18-/m0/s1
InChIKeyBJYRWTYXIXEUJH-SFHVURJKSA-N
XLogP3.10
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide (CID 86715808) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)CS1(=O)=O.
What is the InChIKey of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is BJYRWTYXIXEUJH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19ClF3N5O3S/c1-17(2)15(23)25-18(3,8-31(17,29)30)10-6-9(4-5-12(10)20)24-14(28)13-11(19)7-27(26-13)16(21)22/h4-7,16H,8H2,1-3H3,(H2,23,25)(H,24,28)/t18-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 477.90 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 86715808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).