N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide

C27H24FN5O5 — CID 78104669

IUPACN-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(C4=CCCOC4)nc(F)c2O3)nc1
InChIInChI=1S/C27H24FN5O5/c1-35-17-5-6-20(30-13-17)25(34)31-16-4-7-22-18(11-16)27(8-10-37-26(29)33-27)19-12-21(15-3-2-9-36-14-15)32-24(28)23(19)38-22/h3-7,11-13H,2,8-10,14H2,1H3,(H2,29,33)(H,31,34)
InChIKeyNDRHFAIQADYTJE-UHFFFAOYSA-N
MW517.52 g/mol
LogP3.76
Rot. Bonds4

About N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide

N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide (PubChem CID 78104669) has the molecular formula C27H24FN5O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide
PubChem CID78104669
Molecular FormulaC27H24FN5O5
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC NameN-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(C4=CCCOC4)nc(F)c2O3)nc1
InChIInChI=1S/C27H24FN5O5/c1-35-17-5-6-20(30-13-17)25(34)31-16-4-7-22-18(11-16)27(8-10-37-26(29)33-27)19-12-21(15-3-2-9-36-14-15)32-24(28)23(19)38-22/h3-7,11-13H,2,8-10,14H2,1H3,(H2,29,33)(H,31,34)
InChIKeyNDRHFAIQADYTJE-UHFFFAOYSA-N
XLogP3.76
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
US9605007, Comparator 3
CID 118441559
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-[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
CID 53240812
CID 53240812
CID 53241933
CID 53241933
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 89870630
N-[3-[(3S,4aR,7aS)-2-amino-3,4a-difluoro-3-methyl-5,7-dihydro-4H-furo[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126591378
N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 66558602
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-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 78104711

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide (CID 78104669) is N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(C4=CCCOC4)nc(F)c2O3)nc1.
What is the InChIKey of N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide?
The InChIKey is NDRHFAIQADYTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-35-17-5-6-20(30-13-17)25(34)31-16-4-7-22-18(11-16)27(8-10-37-26(29)33-27)19-12-21(15-3-2-9-36-14-15)32-24(28)23(19)38-22/h3-7,11-13H,2,8-10,14H2,1H3,(H2,29,33)(H,31,34).
What are the key properties of N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide?
N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 78104669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).