N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide

C27H20F2N6O3S — CID 78104986

IUPACN-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)C2(CCSC(N)=N2)c2cc(-c4ccnc(F)c4)nc(F)c2O3)nc1
InChIInChI=1S/C27H20F2N6O3S/c1-37-16-3-4-19(32-13-16)25(36)33-15-2-5-21-17(11-15)27(7-9-39-26(30)35-27)18-12-20(34-24(29)23(18)38-21)14-6-8-31-22(28)10-14/h2-6,8,10-13H,7,9H2,1H3,(H2,30,35)(H,33,36)
InChIKeyORGRRBHPTGGJBS-UHFFFAOYSA-N
MW546.56 g/mol
LogP4.88
Rot. Bonds4

About N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide

N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide (PubChem CID 78104986) has the molecular formula C27H20F2N6O3S and a molecular weight of 546.56 g/mol. Its IUPAC name is N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide
PubChem CID78104986
Molecular FormulaC27H20F2N6O3S
Molecular Weight546.56 g/mol
Exact Mass546.13
IUPAC NameN-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)C2(CCSC(N)=N2)c2cc(-c4ccnc(F)c4)nc(F)c2O3)nc1
InChIInChI=1S/C27H20F2N6O3S/c1-37-16-3-4-19(32-13-16)25(36)33-15-2-5-21-17(11-15)27(7-9-39-26(30)35-27)18-12-20(34-24(29)23(18)38-21)14-6-8-31-22(28)10-14/h2-6,8,10-13H,7,9H2,1H3,(H2,30,35)(H,33,36)
InChIKeyORGRRBHPTGGJBS-UHFFFAOYSA-N
XLogP4.88
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
CID 162366968
US9605007, Comparator 3
CID 118441559
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyridine-2-carboxamide
CID 118885049
5-Ethoxy-Pyridine-2-Carboxylic Acid [3-((R)-2-Amino-5,5-Difluoro-4-Methyl-5,6-Dihydro-4h-[1,3]oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide
CID 71305034
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155517833
N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155537873
CID 53240812
CID 53240812
CID 53241933
CID 53241933
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-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 118866133
CID 118866737
CID 118866737
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 126693334

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide (CID 78104986) is N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2ccc3c(c2)C2(CCSC(N)=N2)c2cc(-c4ccnc(F)c4)nc(F)c2O3)nc1.
What is the InChIKey of N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide?
The InChIKey is ORGRRBHPTGGJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O3S/c1-37-16-3-4-19(32-13-16)25(36)33-15-2-5-21-17(11-15)27(7-9-39-26(30)35-27)18-12-20(34-24(29)23(18)38-21)14-6-8-31-22(28)10-14/h2-6,8,10-13H,7,9H2,1H3,(H2,30,35)(H,33,36).
What are the key properties of N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide?
N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide has a molecular weight of 546.56 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 78104986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).