N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide

C20H18ClF3N4O3S — CID 45279498

IUPACN-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3OC(F)(F)F)COCC[C@H]2CS1
InChIInChI=1S/C20H18ClF3N4O3S/c21-12-1-3-15(26-8-12)17(29)27-13-2-4-16(31-20(22,23)24)14(7-13)19-10-30-6-5-11(19)9-32-18(25)28-19/h1-4,7-8,11H,5-6,9-10H2,(H2,25,28)(H,27,29)/t11-,19-/m0/s1
InChIKeyPQDQWAVTBCCAIC-WLRWDXFRSA-N
MW486.90 g/mol
LogP4.18
Rot. Bonds4

About N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide (PubChem CID 45279498) has the molecular formula C20H18ClF3N4O3S and a molecular weight of 486.90 g/mol. Its IUPAC name is N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide
PubChem CID45279498
Molecular FormulaC20H18ClF3N4O3S
Molecular Weight486.90 g/mol
Exact Mass486.07
IUPAC NameN-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3OC(F)(F)F)COCC[C@H]2CS1
InChIInChI=1S/C20H18ClF3N4O3S/c21-12-1-3-15(26-8-12)17(29)27-13-2-4-16(31-20(22,23)24)14(7-13)19-10-30-6-5-11(19)9-32-18(25)28-19/h1-4,7-8,11H,5-6,9-10H2,(H2,25,28)(H,27,29)/t11-,19-/m0/s1
InChIKeyPQDQWAVTBCCAIC-WLRWDXFRSA-N
XLogP4.18
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 137348437
US9605007, Comparator 3
CID 118441559
N-[2-amino-7'-(3,6-dihydro-2H-pyran-5-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-5-chloropyridine-2-carboxamide
CID 127044896
N-[(4S)-2-amino-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 145991785
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-chloropicolinamide
CID 71479644
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-(difluoromethoxy)picolinamide
CID 86762164
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-(difluoromethoxy)pyridine-2-carboxamide
CID 89870632
N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide
CID 90308598
CID 118866737
CID 118866737
US9315520, Comparator 7
CID 45279589
N-[(4S)-2-amino-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-6'-yl]-5-chloropyrid ine-2-carboxamide
CID 72202470
N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 78104985

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide (CID 45279498) is N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide is NC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3OC(F)(F)F)COCC[C@H]2CS1.
What is the InChIKey of N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is PQDQWAVTBCCAIC-WLRWDXFRSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3S/c21-12-1-3-15(26-8-12)17(29)27-13-2-4-16(31-20(22,23)24)14(7-13)19-10-30-6-5-11(19)9-32-18(25)28-19/h1-4,7-8,11H,5-6,9-10H2,(H2,25,28)(H,27,29)/t11-,19-/m0/s1.
What are the key properties of N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 486.90 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,8aS)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-(trifluoromethoxy)phenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 45279498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).