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-fluoropyridine-2-carboxamide

C26H21F2N5O3S — CID 78104988

IUPACN-[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-fluoropyridine-2-carboxamide
SMILESNC1=NC2(CCS1)c1cc(NC(=O)c3ccc(F)cn3)ccc1Oc1c2cc(C2=CCOCC2)nc1F
InChIInChI=1S/C26H21F2N5O3S/c27-15-1-3-19(30-13-15)24(34)31-16-2-4-21-17(11-16)26(7-10-37-25(29)33-26)18-12-20(14-5-8-35-9-6-14)32-23(28)22(18)36-21/h1-5,11-13H,6-10H2,(H2,29,33)(H,31,34)
InChIKeyFINWJLUWTWASNY-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.61
Rot. Bonds3

About 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-fluoropyridine-2-carboxamide

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-fluoropyridine-2-carboxamide (PubChem CID 78104988) has the molecular formula C26H21F2N5O3S and a molecular weight of 521.55 g/mol. Its IUPAC name is 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-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[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-fluoropyridine-2-carboxamide
PubChem CID78104988
Molecular FormulaC26H21F2N5O3S
Molecular Weight521.55 g/mol
Exact Mass521.13
IUPAC NameN-[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-fluoropyridine-2-carboxamide
SMILESNC1=NC2(CCS1)c1cc(NC(=O)c3ccc(F)cn3)ccc1Oc1c2cc(C2=CCOCC2)nc1F
InChIInChI=1S/C26H21F2N5O3S/c27-15-1-3-19(30-13-15)24(34)31-16-2-4-21-17(11-16)26(7-10-37-25(29)33-26)18-12-20(14-5-8-35-9-6-14)32-23(28)22(18)36-21/h1-5,11-13H,6-10H2,(H2,29,33)(H,31,34)
InChIKeyFINWJLUWTWASNY-UHFFFAOYSA-N
XLogP4.61
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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-[(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-[(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-[(4R)-5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 117960375

Frequently Asked Questions

What is the IUPAC name of 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-fluoropyridine-2-carboxamide?
The IUPAC name of 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-fluoropyridine-2-carboxamide (CID 78104988) is 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-fluoropyridine-2-carboxamide.
What is the SMILES notation for 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-fluoropyridine-2-carboxamide?
The canonical SMILES for 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-fluoropyridine-2-carboxamide is NC1=NC2(CCS1)c1cc(NC(=O)c3ccc(F)cn3)ccc1Oc1c2cc(C2=CCOCC2)nc1F.
What is the InChIKey of 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-fluoropyridine-2-carboxamide?
The InChIKey is FINWJLUWTWASNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3S/c27-15-1-3-19(30-13-15)24(34)31-16-2-4-21-17(11-16)26(7-10-37-25(29)33-26)18-12-20(14-5-8-35-9-6-14)32-23(28)22(18)36-21/h1-5,11-13H,6-10H2,(H2,29,33)(H,31,34).
What are the key properties of 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-fluoropyridine-2-carboxamide?
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-fluoropyridine-2-carboxamide has a molecular weight of 521.55 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-fluoropyridine-2-carboxamide is sourced from PubChem (CID 78104988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).