CID 90056497

C21H21FN4O3 — CID 90056497

IUPAC—
SMILESCC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2[C@@]2(COC(N)=N2)C12CC2
InChIInChI=1S/C21H21FN4O3/c1-19(2)20(7-8-20)21(11-28-18(23)26-21)14-9-13(4-6-16(14)29-19)25-17(27)15-5-3-12(22)10-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/m0/s1
InChIKeyKFVQLLMGMYDUOM-NRFANRHFSA-N
MW396.42 g/mol
LogP2.96
Rot. Bonds2

About CID 90056497

CID 90056497 (PubChem CID 90056497) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol.

Molecular Properties

Compound NameCID 90056497
PubChem CID90056497
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name—
SMILESCC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2[C@@]2(COC(N)=N2)C12CC2
InChIInChI=1S/C21H21FN4O3/c1-19(2)20(7-8-20)21(11-28-18(23)26-21)14-9-13(4-6-16(14)29-19)25-17(27)15-5-3-12(22)10-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/m0/s1
InChIKeyKFVQLLMGMYDUOM-NRFANRHFSA-N
XLogP2.96
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[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-(4-amino-2-methyl-1,3-benzoxazin-2-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53252793
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
CID 118866737
CID 118866737
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

Frequently Asked Questions

What is the IUPAC name of CID 90056497?
The IUPAC name of CID 90056497 (CID 90056497) is not available.
What is the SMILES notation for CID 90056497?
The canonical SMILES for CID 90056497 is CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2[C@@]2(COC(N)=N2)C12CC2.
What is the InChIKey of CID 90056497?
The InChIKey is KFVQLLMGMYDUOM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-19(2)20(7-8-20)21(11-28-18(23)26-21)14-9-13(4-6-16(14)29-19)25-17(27)15-5-3-12(22)10-24-15/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/m0/s1.
What are the key properties of CID 90056497?
CID 90056497 has a molecular weight of 396.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056497 is sourced from PubChem (CID 90056497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).