N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

C20H21F4N7O — CID 167244307

IUPACN-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC1=C(CNc2nccc3oc(CCNCCc4ncc(C(F)(F)F)[nH]4)nc23)N=CCC1
InChIInChI=1S/C20H21F4N7O/c21-12-2-1-6-26-13(12)10-29-19-18-14(3-9-27-19)32-17(31-18)5-8-25-7-4-16-28-11-15(30-16)20(22,23)24/h3,6,9,11,25H,1-2,4-5,7-8,10H2,(H,27,29)(H,28,30)
InChIKeyCBEIZWHVPZLYKU-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.80
Rot. Bonds9

About N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 167244307) has the molecular formula C20H21F4N7O and a molecular weight of 451.43 g/mol. Its IUPAC name is N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID167244307
Molecular FormulaC20H21F4N7O
Molecular Weight451.43 g/mol
Exact Mass451.17
IUPAC NameN-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESFC1=C(CNc2nccc3oc(CCNCCc4ncc(C(F)(F)F)[nH]4)nc23)N=CCC1
InChIInChI=1S/C20H21F4N7O/c21-12-2-1-6-26-13(12)10-29-19-18-14(3-9-27-19)32-17(31-18)5-8-25-7-4-16-28-11-15(30-16)20(22,23)24/h3,6,9,11,25H,1-2,4-5,7-8,10H2,(H,27,29)(H,28,30)
InChIKeyCBEIZWHVPZLYKU-UHFFFAOYSA-N
XLogP3.80
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 167244307) is N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is FC1=C(CNc2nccc3oc(CCNCCc4ncc(C(F)(F)F)[nH]4)nc23)N=CCC1.
What is the InChIKey of N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is CBEIZWHVPZLYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N7O/c21-12-2-1-6-26-13(12)10-29-19-18-14(3-9-27-19)32-17(31-18)5-8-25-7-4-16-28-11-15(30-16)20(22,23)24/h3,6,9,11,25H,1-2,4-5,7-8,10H2,(H,27,29)(H,28,30).
What are the key properties of N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 451.43 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3,4-dihydropyridin-6-yl)methyl]-2-[2-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 167244307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).