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

C27H21FN6O4 — CID 78105200

IUPACN-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(C4=CCOCC4)nc(F)c2O3)nc1
InChIInChI=1S/C27H21FN6O4/c28-24-23-19(12-21(33-24)16-5-8-36-9-6-16)27(7-10-37-26(30)34-27)18-11-17(2-4-22(18)38-23)32-25(35)20-3-1-15(13-29)14-31-20/h1-5,11-12,14H,6-10H2,(H2,30,34)(H,32,35)
InChIKeyNBCZERPKOSFQLK-UHFFFAOYSA-N
MW512.50 g/mol
LogP3.63
Rot. Bonds3

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

N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide (PubChem CID 78105200) has the molecular formula C27H21FN6O4 and a molecular weight of 512.50 g/mol. Its IUPAC name is N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide
PubChem CID78105200
Molecular FormulaC27H21FN6O4
Molecular Weight512.50 g/mol
Exact Mass512.16
IUPAC NameN-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(C4=CCOCC4)nc(F)c2O3)nc1
InChIInChI=1S/C27H21FN6O4/c28-24-23-19(12-21(33-24)16-5-8-36-9-6-16)27(7-10-37-26(30)34-27)18-11-17(2-4-22(18)38-23)32-25(35)20-3-1-15(13-29)14-31-20/h1-5,11-12,14H,6-10H2,(H2,30,34)(H,32,35)
InChIKeyNBCZERPKOSFQLK-UHFFFAOYSA-N
XLogP3.63
TPSA144.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 53.63
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
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
CID 53240812
CID 53240812
CID 53241933
CID 53241933
N-[3-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53252793
N-[3-(4-amino-7-fluoro-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53252841
N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyano-3-methoxypyridine-2-carboxamide
CID 89974894
N-[(4R)-3'-amino-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 122535397
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-[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
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-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide (CID 78105200) is N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-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-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CCOC(N)=N2)c2cc(C4=CCOCC4)nc(F)c2O3)nc1.
What is the InChIKey of N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide?
The InChIKey is NBCZERPKOSFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O4/c28-24-23-19(12-21(33-24)16-5-8-36-9-6-16)27(7-10-37-26(30)34-27)18-11-17(2-4-22(18)38-23)32-25(35)20-3-1-15(13-29)14-31-20/h1-5,11-12,14H,6-10H2,(H2,30,34)(H,32,35).
What are the key properties of N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide?
N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide has a molecular weight of 512.50 g/mol, XLogP of 3.63, 3 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-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 78105200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).