[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)

C25H17F3N5O3Y11-5 — CID 58349316

IUPAC[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)
SMILES[CH2-]N([CH2-])c1nc([CH-]c2ccc([N-]C(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1[CH-]C(=O)O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C25H18F3N5O3.11Y/c1-32(2)23-19(14-21(34)35)22-29-11-12-33(22)20(31-23)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(26,27)28;;;;;;;;;;;/h3-14H,1-2H2,(H2,30,34,35,36);;;;;;;;;;;/q-4;;;;;;;;;;;/p-1
InChIKeyRLOVBSABXAWXMI-UHFFFAOYSA-M
MW1470.40 g/mol
LogP5.19
Rot. Bonds7

About [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)

[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium) (PubChem CID 58349316) has the molecular formula C25H17F3N5O3Y11-5 and a molecular weight of 1470.40 g/mol. Its IUPAC name is [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium).

Molecular Properties

Compound Name[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)
PubChem CID58349316
Molecular FormulaC25H17F3N5O3Y11-5
Molecular Weight1470.40 g/mol
Exact Mass1470.10
IUPAC Name[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)
SMILES[CH2-]N([CH2-])c1nc([CH-]c2ccc([N-]C(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1[CH-]C(=O)O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C25H18F3N5O3.11Y/c1-32(2)23-19(14-21(34)35)22-29-11-12-33(22)20(31-23)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(26,27)28;;;;;;;;;;;/h3-14H,1-2H2,(H2,30,34,35,36);;;;;;;;;;;/q-4;;;;;;;;;;;/p-1
InChIKeyRLOVBSABXAWXMI-UHFFFAOYSA-M
XLogP5.19
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001470.40
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium) with MolForge

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Related Compounds

US10087188, Example 1
CID 121454909
US10087188, Example 13
CID 121454977
US10087188, Example 30
CID 121454982
US10087188, Example 34
CID 121455511
US10087188, Example 168
CID 121455523
(1R,3r,5S,6s)-3-[8-amino-1-(4-{[4-(trifluoromethyl) pyridin-2-yl]carbamoyl}phenyl) imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0] hexane-6-carboxylic acid
CID 121455572
US10087188, Example 68
CID 121455700
US10087188, Example 158
CID 121455701
cis-(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclohexane-1-carboxylic acid
CID 137649218
2-fluoro-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)benzamide
CID 7080296
N-(2-isopropylimidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 11683259
N-(2-((dimethylamino)methyl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45267561

Frequently Asked Questions

What is the IUPAC name of [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)?
The IUPAC name of [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium) (CID 58349316) is [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium).
What is the SMILES notation for [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)?
The canonical SMILES for [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium) is [CH2-]N([CH2-])c1nc([CH-]c2ccc([N-]C(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1[CH-]C(=O)O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)?
The InChIKey is RLOVBSABXAWXMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18F3N5O3.11Y/c1-32(2)23-19(14-21(34)35)22-29-11-12-33(22)20(31-23)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(26,27)28;;;;;;;;;;;/h3-14H,1-2H2,(H2,30,34,35,36);;;;;;;;;;;/q-4;;;;;;;;;;;/p-1.
What are the key properties of [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium)?
[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium) has a molecular weight of 1470.40 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;undecakis(yttrium) is sourced from PubChem (CID 58349316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).