cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C26H32F3N5O2 — CID 178042849

IUPACcyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESC1CC1.CCCCCN(CCC)c1nn(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)c2ccccc12
InChIInChI=1S/C23H26F3N5O2.C3H6/c1-3-5-8-14-30(13-4-2)21-15-9-6-7-10-16(15)31(29-21)17-11-12-27-20-18(17)19(23(24,25)26)33-22(32)28-20;1-2-3-1/h6-7,9-12,19H,3-5,8,13-14H2,1-2H3,(H,27,28,32);1-3H2
InChIKeyWPVBBGGJAQGAKI-UHFFFAOYSA-N
MW503.57 g/mol
LogP7.16
Rot. Bonds8

About cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178042849) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Namecyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178042849
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Namecyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESC1CC1.CCCCCN(CCC)c1nn(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)c2ccccc12
InChIInChI=1S/C23H26F3N5O2.C3H6/c1-3-5-8-14-30(13-4-2)21-15-9-6-7-10-16(15)31(29-21)17-11-12-27-20-18(17)19(23(24,25)26)33-22(32)28-20;1-2-3-1/h6-7,9-12,19H,3-5,8,13-14H2,1-2H3,(H,27,28,32);1-3H2
InChIKeyWPVBBGGJAQGAKI-UHFFFAOYSA-N
XLogP7.16
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178042849) is cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is C1CC1.CCCCCN(CCC)c1nn(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)c2ccccc12.
What is the InChIKey of cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is WPVBBGGJAQGAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2.C3H6/c1-3-5-8-14-30(13-4-2)21-15-9-6-7-10-16(15)31(29-21)17-11-12-27-20-18(17)19(23(24,25)26)33-22(32)28-20;1-2-3-1/h6-7,9-12,19H,3-5,8,13-14H2,1-2H3,(H,27,28,32);1-3H2.
What are the key properties of cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 503.57 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;5-[3-[pentyl(propyl)amino]indazol-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).